9H-1-benzazepine-8-carbaldehyde

C11H9NO — CID 175461320

IUPAC9H-1-benzazepine-8-carbaldehyde
SMILESO=CC1=CC=C2C=CC=CN=C2C1
InChIInChI=1S/C11H9NO/c13-8-9-4-5-10-3-1-2-6-12-11(10)7-9/h1-6,8H,7H2
InChIKeyZVKVEALRGZKYBH-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.97
Rot. Bonds1

About 9H-1-benzazepine-8-carbaldehyde

9H-1-benzazepine-8-carbaldehyde (PubChem CID 175461320) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is 9H-1-benzazepine-8-carbaldehyde.

Molecular Properties

Compound Name9H-1-benzazepine-8-carbaldehyde
PubChem CID175461320
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name9H-1-benzazepine-8-carbaldehyde
SMILESO=CC1=CC=C2C=CC=CN=C2C1
InChIInChI=1S/C11H9NO/c13-8-9-4-5-10-3-1-2-6-12-11(10)7-9/h1-6,8H,7H2
InChIKeyZVKVEALRGZKYBH-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9H-1-benzazepine-8-carbaldehyde?
The IUPAC name of 9H-1-benzazepine-8-carbaldehyde (CID 175461320) is 9H-1-benzazepine-8-carbaldehyde.
What is the SMILES notation for 9H-1-benzazepine-8-carbaldehyde?
The canonical SMILES for 9H-1-benzazepine-8-carbaldehyde is O=CC1=CC=C2C=CC=CN=C2C1.
What is the InChIKey of 9H-1-benzazepine-8-carbaldehyde?
The InChIKey is ZVKVEALRGZKYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO/c13-8-9-4-5-10-3-1-2-6-12-11(10)7-9/h1-6,8H,7H2.
What are the key properties of 9H-1-benzazepine-8-carbaldehyde?
9H-1-benzazepine-8-carbaldehyde has a molecular weight of 171.20 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-1-benzazepine-8-carbaldehyde is sourced from PubChem (CID 175461320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).