1-oxido-1H-azepin-1-ium

C6H7NO — CID 87086839

IUPAC1-oxido-1H-azepin-1-ium
SMILES[O-][NH+]1C=CC=CC=C1
InChIInChI=1S/C6H7NO/c8-7-5-3-1-2-4-6-7/h1-7H
InChIKeyJXAGLTGRDLFCQC-UHFFFAOYSA-N
MW109.13 g/mol
LogP-0.03
Rot. Bonds

About 1-oxido-1H-azepin-1-ium

1-oxido-1H-azepin-1-ium (PubChem CID 87086839) has the molecular formula C6H7NO and a molecular weight of 109.13 g/mol. Its IUPAC name is 1-oxido-1H-azepin-1-ium.

Molecular Properties

Compound Name1-oxido-1H-azepin-1-ium
PubChem CID87086839
Molecular FormulaC6H7NO
Molecular Weight109.13 g/mol
Exact Mass109.05
IUPAC Name1-oxido-1H-azepin-1-ium
SMILES[O-][NH+]1C=CC=CC=C1
InChIInChI=1S/C6H7NO/c8-7-5-3-1-2-4-6-7/h1-7H
InChIKeyJXAGLTGRDLFCQC-UHFFFAOYSA-N
XLogP-0.03
TPSA27.50 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.13
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-oxido-1H-azepin-1-ium 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 1-oxido-1H-azepin-1-ium?
The IUPAC name of 1-oxido-1H-azepin-1-ium (CID 87086839) is 1-oxido-1H-azepin-1-ium.
What is the SMILES notation for 1-oxido-1H-azepin-1-ium?
The canonical SMILES for 1-oxido-1H-azepin-1-ium is [O-][NH+]1C=CC=CC=C1.
What is the InChIKey of 1-oxido-1H-azepin-1-ium?
The InChIKey is JXAGLTGRDLFCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO/c8-7-5-3-1-2-4-6-7/h1-7H.
What are the key properties of 1-oxido-1H-azepin-1-ium?
1-oxido-1H-azepin-1-ium has a molecular weight of 109.13 g/mol, XLogP of -0.03, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-1H-azepin-1-ium is sourced from PubChem (CID 87086839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).