2-nitro-1H-azepine

C6H6N2O2 — CID 67272977

IUPAC2-nitro-1H-azepine
SMILESO=[N+]([O-])C1=CC=CC=CN1
InChIInChI=1S/C6H6N2O2/c9-8(10)6-4-2-1-3-5-7-6/h1-5,7H
InChIKeyZYZVVMWOUSFNSL-UHFFFAOYSA-N
MW138.13 g/mol
LogP0.78
Rot. Bonds1

About 2-nitro-1H-azepine

2-nitro-1H-azepine (PubChem CID 67272977) has the molecular formula C6H6N2O2 and a molecular weight of 138.13 g/mol. Its IUPAC name is 2-nitro-1H-azepine.

Molecular Properties

Compound Name2-nitro-1H-azepine
PubChem CID67272977
Molecular FormulaC6H6N2O2
Molecular Weight138.13 g/mol
Exact Mass138.04
IUPAC Name2-nitro-1H-azepine
SMILESO=[N+]([O-])C1=CC=CC=CN1
InChIInChI=1S/C6H6N2O2/c9-8(10)6-4-2-1-3-5-7-6/h1-5,7H
InChIKeyZYZVVMWOUSFNSL-UHFFFAOYSA-N
XLogP0.78
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.13
LogP ≤ 50.78
H-Bond Donors ≤ 51
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-nitro-1H-azepine 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-nitro-1H-azepine?
The IUPAC name of 2-nitro-1H-azepine (CID 67272977) is 2-nitro-1H-azepine.
What is the SMILES notation for 2-nitro-1H-azepine?
The canonical SMILES for 2-nitro-1H-azepine is O=[N+]([O-])C1=CC=CC=CN1.
What is the InChIKey of 2-nitro-1H-azepine?
The InChIKey is ZYZVVMWOUSFNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2/c9-8(10)6-4-2-1-3-5-7-6/h1-5,7H.
What are the key properties of 2-nitro-1H-azepine?
2-nitro-1H-azepine has a molecular weight of 138.13 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1H-azepine is sourced from PubChem (CID 67272977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).