3- (Nitromethyl) oxetane

CAT: 0127-OR312005Size: 1 EachDry Ice: NoHazardous: No

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CAS Number

1313739-08-0

MDL Number

MFCD12547196

Purity

=95%

Smiles

[O-][N+](=O)CC1COC1

Chemical Information

3-(Nitromethyl)oxetane

CAS Number	1313739-08-0
PubChem CID	57371206
IUPAC Name	3-(nitromethyl)oxetane
Molecular Formula	C4H7NO3
Molecular Weight	117.10
XLogP	-0.1
Topological Polar Surface Area	55.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	8
Formal Charge	0
Complexity	93

SMILES

C1C(CO1)C[N+](=O)[O-]

InChI

InChI=1S/C4H7NO3/c6-5(7)1-4-2-8-3-4/h4H,1-3H2

InChIKey

NVBQHEINHFBKLF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1313739-08-0

CID: 57371206

Formula: C4H7NO3

MW: 117.10

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	117.10
XLogP3	-0.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	117.042593085
Monoisotopic Mass	117.042593085
Topological Polar Surface Area	55.1 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	93.9
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
OR309098	3,3-Bis-nitromethyl-oxetane
OR86938-01	3- (Nitromethyl) oxetan-3-ol
OR930987-01	3- (Nitromethyl) cyclopentanone
OR309108	Oxetane-3-carbaldehyde
OR309103	3- (Iodomethyl) oxetane
OR315564	3- (Bromomethyl) oxetane
OR312020	Benzyl 2- (3- (nitromethyl) oxetan-3-yl) acetate
OR73014-01	Oxetane-3-carbonitrile
OR312004	3- (Allyloxy) oxetane
OR1058977-01	Oxetane-3-sulfonamide