2-Azabicyclo[2.1.1]hexan-3-one

CAT: 0926-KWC61104-01Size: 0.05 gDry Ice: NoHazardous: No

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CAT#:0926-KWC61104-01Size:0.05 g

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CAS Number

1785611-04-2

MDL Number

MFCD28653884

Smiles

C1C2CC1NC2=O

Molecular Formula

C5H7NO

Molecular Weight

97.12 g/mol

Controlled

Chemical Information

2-Azabicyclo(2.1.1)hexan-3-one

CAS Number	1785611-04-2
PubChem CID	84647602
IUPAC Name	2-azabicyclo[2.1.1]hexan-3-one
Molecular Formula	C5H7NO
Molecular Weight	97.12
XLogP	-0.2
Topological Polar Surface Area	29.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	7
Formal Charge	0
Complexity	115

SMILES

C1C2CC1NC2=O

InChI

InChI=1S/C5H7NO/c7-5-3-1-4(2-3)6-5/h3-4H,1-2H2,(H,6,7)

InChIKey

VCBNATUBBVFIIW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1785611-04-2

CID: 84647602

Formula: C5H7NO

MW: 97.12

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	97.12
XLogP3	-0.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	97.052763847
Monoisotopic Mass	97.052763847
Topological Polar Surface Area	29.1 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	115
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
JGA91100-01	3-Azabicyclo (3.1.0) hexan-2-one
MAB73999	{2-Azabicyclo[2.1.1]hexan-1-yl}methanol
DQD63054-01	1-{1-Phenyl-2-azabicyclo[2.1.1]hexan-2-yl}ethan-1-one
YPD32487-01	1-{1-Benzyl-2-azabicyclo[2.1.1]hexan-2-yl}ethan-1-one
PID27776-01	3-{2-Azabicyclo[2.1.1]hexan-1-yl}propanoic acid hydrochloride
UND37680-01	{2-Cyclopropyl-2-azabicyclo[2.1.1]hexan-1-yl}methanamine
MAB73994-01	{2-Benzyl-2-azabicyclo[2.1.1]hexan-1-yl}methanol
FDD52346-01	{2-Benzyl-2-azabicyclo[2.1.1]hexan-1-yl}methanamine
DMC86769-01	2-{3-Azabicyclo[3.1.0]hexan-3-yl}ethan-1-amine
IWC35649-01	3-azabicyclo[3.1.0]hexan-1-ol hydrochloride

Catalog	Name
OR1069499-01	3-Azabicyclo[3.1.0]hexan-2-one
TRC-P320810-100MG	1-Phenyl-3-azabicyclo[3.1.0]hexan-2-one
HY-W393807-01	(2-Azabicyclo[2.1.1]Hexan-1-yl) methanol (hydrochloride)
TYD-03640-01	(2-Azabicyclo[2.1.1]Hexan-1-yl) methanol hydrochloride
OR1073481-01	Bicyclo[2.1.1]hexan-2-one
OR1101990-01	Tert-Butyl (2-azabicyclo[2.1.1]hexan-4-yl) carbamate
OR3227-01	1- (2-Furyl) hexan-1-one
OR1046668-01	Tert-Butyl ((2-azabicyclo[2.1.1]hexan-1-yl) methyl) carbamate
TRC-B408125-250MG	1-Azabicyclo[2.2.1]heptan-3-one
sc-356205	1- (2,3,4-Trihydroxyphenyl) hexan-1-one