4'-Nitrobenzo-12-crown-4

CAT: 0127-OR1034478-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1034478-01Size:50 mg

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CAS Number

78554-67-3

Purity

98%

Smiles

[O-][N+](C1=CC(OCCOCCOCCO2)=C2C=C1)=O

Chemical Information

4'-Nitrobenzo-12-crown-4

CAS Number	78554-67-3
PubChem CID	697932
IUPAC Name	14-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
Molecular Formula	C12H15NO6
Molecular Weight	269.25
XLogP	0.4
Topological Polar Surface Area	82.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Heavy Atom Count	19
Formal Charge	0
Complexity	282

SMILES

C1COCCOC2=C(C=CC(=C2)[N+](=O)[O-])OCCO1

InChI

InChI=1S/C12H15NO6/c14-13(15)10-1-2-11-12(9-10)19-8-6-17-4-3-16-5-7-18-11/h1-2,9H,3-8H2

InChIKey

UUQRTEFANVWPTD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 78554-67-3

CID: 697932

Formula: C12H15NO6

MW: 269.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	269.25
XLogP3	0.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Exact Mass	269.08993720
Monoisotopic Mass	269.08993720
Topological Polar Surface Area	82.7 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	282
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
JH710755	4-NITROBENZO-15-CROWN-5
sc-233125	4'-Nitrobenzo-15-crown-5
sc-290606	4'-Nitrobenzo-18-crown 6-Ether
sc-254004	12-Crown-4
DDA55468	4-AMinobenzo-12-crown-4
sc-252225	4'-Amino-5'-nitrobenzo-15-crown-5
sc-227320	Benzo-12-crown-4
C26863-01	12-Crown-4 97%
sc-286814	Tetraaza-12-crown-4 tetrahydrogensulfate
sc-238085	2-Hydroxymethyl-12-crown-4