2-nitrobenzonitrile

C7H4N2O2 — CID 11922

IUPAC2-nitrobenzonitrile
SMILESN#Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H4N2O2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H
InChIKeySWBDKCMOLSUXRH-UHFFFAOYSA-N
MW148.12 g/mol
LogP1.47
Rot. Bonds1

About 2-nitrobenzonitrile

2-nitrobenzonitrile (PubChem CID 11922) has the molecular formula C7H4N2O2 and a molecular weight of 148.12 g/mol. Its IUPAC name is 2-nitrobenzonitrile.

Molecular Properties

Compound Name2-nitrobenzonitrile
PubChem CID11922
Molecular FormulaC7H4N2O2
Molecular Weight148.12 g/mol
Exact Mass148.03
IUPAC Name2-nitrobenzonitrile
SMILESN#Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H4N2O2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H
InChIKeySWBDKCMOLSUXRH-UHFFFAOYSA-N
XLogP1.47
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.12
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-nitrobenzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-nitrobenzonitrile?
The IUPAC name of 2-nitrobenzonitrile (CID 11922) is 2-nitrobenzonitrile.
What is the SMILES notation for 2-nitrobenzonitrile?
The canonical SMILES for 2-nitrobenzonitrile is N#Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitrobenzonitrile?
The InChIKey is SWBDKCMOLSUXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H.
What are the key properties of 2-nitrobenzonitrile?
2-nitrobenzonitrile has a molecular weight of 148.12 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrobenzonitrile is sourced from PubChem (CID 11922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).