2-nitro-7-oxabicyclo[4.2.0]octa-1,3,5-triene-8-carbonitrile

C8H4N2O3 — CID 22060417

IUPAC2-nitro-7-oxabicyclo[4.2.0]octa-1,3,5-triene-8-carbonitrile
SMILESN#CC1Oc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C8H4N2O3/c9-4-7-8-5(10(11)12)2-1-3-6(8)13-7/h1-3,7H
InChIKeyHXSGAQLOQGTNMI-UHFFFAOYSA-N
MW176.13 g/mol
LogP1.55
Rot. Bonds1

About 2-nitro-7-oxabicyclo[4.2.0]octa-1,3,5-triene-8-carbonitrile

2-nitro-7-oxabicyclo[4.2.0]octa-1,3,5-triene-8-carbonitrile (PubChem CID 22060417) has the molecular formula C8H4N2O3 and a molecular weight of 176.13 g/mol. Its IUPAC name is 2-nitro-7-oxabicyclo[4.2.0]octa-1,3,5-triene-8-carbonitrile.

Molecular Properties

Compound Name2-nitro-7-oxabicyclo[4.2.0]octa-1,3,5-triene-8-carbonitrile
PubChem CID22060417
Molecular FormulaC8H4N2O3
Molecular Weight176.13 g/mol
Exact Mass176.02
IUPAC Name2-nitro-7-oxabicyclo[4.2.0]octa-1,3,5-triene-8-carbonitrile
SMILESN#CC1Oc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C8H4N2O3/c9-4-7-8-5(10(11)12)2-1-3-6(8)13-7/h1-3,7H
InChIKeyHXSGAQLOQGTNMI-UHFFFAOYSA-N
XLogP1.55
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.13
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-nitro-7-oxabicyclo[4.2.0]octa-1,3,5-triene-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyclopropyl-1,3-dinitrobenzene
CID 5122445
2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 21467393
acetonitrile;1,2-dinitrobenzene
CID 174895848
ethane;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 174816441
2-amino-4-dimethoxyphosphoryl-5-nitro-4H-chromene-3-carbonitrile
CID 177392239
2-fluoro-3-nitrobenzonitrile
CID 23291017
3-nitro-2-sulfanylbenzonitrile
CID 91874106
2,3-dinitrobenzonitrile;hydrochloride
CID 19591333
(2R)-2-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxine
CID 174356582
2-nitro-6-sulfanylbenzonitrile
CID 150896521
2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093
2-(dimethylamino)-2-(2-nitrophenyl)acetonitrile
CID 84757692

Frequently Asked Questions

What is the IUPAC name of 2-nitro-7-oxabicyclo[4.2.0]octa-1,3,5-triene-8-carbonitrile?
The IUPAC name of 2-nitro-7-oxabicyclo[4.2.0]octa-1,3,5-triene-8-carbonitrile (CID 22060417) is 2-nitro-7-oxabicyclo[4.2.0]octa-1,3,5-triene-8-carbonitrile.
What is the SMILES notation for 2-nitro-7-oxabicyclo[4.2.0]octa-1,3,5-triene-8-carbonitrile?
The canonical SMILES for 2-nitro-7-oxabicyclo[4.2.0]octa-1,3,5-triene-8-carbonitrile is N#CC1Oc2cccc([N+](=O)[O-])c21.
What is the InChIKey of 2-nitro-7-oxabicyclo[4.2.0]octa-1,3,5-triene-8-carbonitrile?
The InChIKey is HXSGAQLOQGTNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O3/c9-4-7-8-5(10(11)12)2-1-3-6(8)13-7/h1-3,7H.
What are the key properties of 2-nitro-7-oxabicyclo[4.2.0]octa-1,3,5-triene-8-carbonitrile?
2-nitro-7-oxabicyclo[4.2.0]octa-1,3,5-triene-8-carbonitrile has a molecular weight of 176.13 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-7-oxabicyclo[4.2.0]octa-1,3,5-triene-8-carbonitrile is sourced from PubChem (CID 22060417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).