4-(2-oxaldehydoylphenyl)benzonitrile

C15H9NO2 — CID 21314406

IUPAC4-(2-oxaldehydoylphenyl)benzonitrile
SMILESN#Cc1ccc(-c2ccccc2C(=O)C=O)cc1
InChIInChI=1S/C15H9NO2/c16-9-11-5-7-12(8-6-11)13-3-1-2-4-14(13)15(18)10-17/h1-8,10H
InChIKeyAUBLZUUODGANII-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.61
Rot. Bonds3

About 4-(2-oxaldehydoylphenyl)benzonitrile

4-(2-oxaldehydoylphenyl)benzonitrile (PubChem CID 21314406) has the molecular formula C15H9NO2 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-(2-oxaldehydoylphenyl)benzonitrile.

Molecular Properties

Compound Name4-(2-oxaldehydoylphenyl)benzonitrile
PubChem CID21314406
Molecular FormulaC15H9NO2
Molecular Weight235.24 g/mol
Exact Mass235.06
IUPAC Name4-(2-oxaldehydoylphenyl)benzonitrile
SMILESN#Cc1ccc(-c2ccccc2C(=O)C=O)cc1
InChIInChI=1S/C15H9NO2/c16-9-11-5-7-12(8-6-11)13-3-1-2-4-14(13)15(18)10-17/h1-8,10H
InChIKeyAUBLZUUODGANII-UHFFFAOYSA-N
XLogP2.61
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-oxaldehydoylphenyl)benzonitrile 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 4-(2-oxaldehydoylphenyl)benzonitrile?
The IUPAC name of 4-(2-oxaldehydoylphenyl)benzonitrile (CID 21314406) is 4-(2-oxaldehydoylphenyl)benzonitrile.
What is the SMILES notation for 4-(2-oxaldehydoylphenyl)benzonitrile?
The canonical SMILES for 4-(2-oxaldehydoylphenyl)benzonitrile is N#Cc1ccc(-c2ccccc2C(=O)C=O)cc1.
What is the InChIKey of 4-(2-oxaldehydoylphenyl)benzonitrile?
The InChIKey is AUBLZUUODGANII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO2/c16-9-11-5-7-12(8-6-11)13-3-1-2-4-14(13)15(18)10-17/h1-8,10H.
What are the key properties of 4-(2-oxaldehydoylphenyl)benzonitrile?
4-(2-oxaldehydoylphenyl)benzonitrile has a molecular weight of 235.24 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxaldehydoylphenyl)benzonitrile is sourced from PubChem (CID 21314406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).