2H-1-benzazepine-2-carbaldehyde

C11H9NO — CID 143720149

IUPAC2H-1-benzazepine-2-carbaldehyde
SMILESO=CC1C=CC=c2ccccc2=N1
InChIInChI=1S/C11H9NO/c13-8-10-6-3-5-9-4-1-2-7-11(9)12-10/h1-8,10H
InChIKeyADIFOVKGZMXFIQ-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.22
Rot. Bonds1

About 2H-1-benzazepine-2-carbaldehyde

2H-1-benzazepine-2-carbaldehyde (PubChem CID 143720149) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is 2H-1-benzazepine-2-carbaldehyde.

Molecular Properties

Compound Name2H-1-benzazepine-2-carbaldehyde
PubChem CID143720149
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name2H-1-benzazepine-2-carbaldehyde
SMILESO=CC1C=CC=c2ccccc2=N1
InChIInChI=1S/C11H9NO/c13-8-10-6-3-5-9-4-1-2-7-11(9)12-10/h1-8,10H
InChIKeyADIFOVKGZMXFIQ-UHFFFAOYSA-N
XLogP0.22
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2H-1-benzazepine-2-carbaldehyde 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 2H-1-benzazepine-2-carbaldehyde?
The IUPAC name of 2H-1-benzazepine-2-carbaldehyde (CID 143720149) is 2H-1-benzazepine-2-carbaldehyde.
What is the SMILES notation for 2H-1-benzazepine-2-carbaldehyde?
The canonical SMILES for 2H-1-benzazepine-2-carbaldehyde is O=CC1C=CC=c2ccccc2=N1.
What is the InChIKey of 2H-1-benzazepine-2-carbaldehyde?
The InChIKey is ADIFOVKGZMXFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO/c13-8-10-6-3-5-9-4-1-2-7-11(9)12-10/h1-8,10H.
What are the key properties of 2H-1-benzazepine-2-carbaldehyde?
2H-1-benzazepine-2-carbaldehyde has a molecular weight of 171.20 g/mol, XLogP of 0.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-1-benzazepine-2-carbaldehyde is sourced from PubChem (CID 143720149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).