2-formyl-3-(2,3,5-trichlorophenyl)propanenitrile

C10H6Cl3NO — CID 10445440

IUPAC2-formyl-3-(2,3,5-trichlorophenyl)propanenitrile
SMILESN#CC(C=O)Cc1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C10H6Cl3NO/c11-8-2-7(1-6(4-14)5-15)10(13)9(12)3-8/h2-3,5-6H,1H2
InChIKeyHRBBRODDLMQPDF-UHFFFAOYSA-N
MW262.52 g/mol
LogP3.53
Rot. Bonds3

About 2-formyl-3-(2,3,5-trichlorophenyl)propanenitrile

2-formyl-3-(2,3,5-trichlorophenyl)propanenitrile (PubChem CID 10445440) has the molecular formula C10H6Cl3NO and a molecular weight of 262.52 g/mol. Its IUPAC name is 2-formyl-3-(2,3,5-trichlorophenyl)propanenitrile.

Molecular Properties

Compound Name2-formyl-3-(2,3,5-trichlorophenyl)propanenitrile
PubChem CID10445440
Molecular FormulaC10H6Cl3NO
Molecular Weight262.52 g/mol
Exact Mass260.95
IUPAC Name2-formyl-3-(2,3,5-trichlorophenyl)propanenitrile
SMILESN#CC(C=O)Cc1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C10H6Cl3NO/c11-8-2-7(1-6(4-14)5-15)10(13)9(12)3-8/h2-3,5-6H,1H2
InChIKeyHRBBRODDLMQPDF-UHFFFAOYSA-N
XLogP3.53
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.52
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-formyl-3-(2,3,5-trichlorophenyl)propanenitrile 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-formyl-3-(2,3,5-trichlorophenyl)propanenitrile?
The IUPAC name of 2-formyl-3-(2,3,5-trichlorophenyl)propanenitrile (CID 10445440) is 2-formyl-3-(2,3,5-trichlorophenyl)propanenitrile.
What is the SMILES notation for 2-formyl-3-(2,3,5-trichlorophenyl)propanenitrile?
The canonical SMILES for 2-formyl-3-(2,3,5-trichlorophenyl)propanenitrile is N#CC(C=O)Cc1cc(Cl)cc(Cl)c1Cl.
What is the InChIKey of 2-formyl-3-(2,3,5-trichlorophenyl)propanenitrile?
The InChIKey is HRBBRODDLMQPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl3NO/c11-8-2-7(1-6(4-14)5-15)10(13)9(12)3-8/h2-3,5-6H,1H2.
What are the key properties of 2-formyl-3-(2,3,5-trichlorophenyl)propanenitrile?
2-formyl-3-(2,3,5-trichlorophenyl)propanenitrile has a molecular weight of 262.52 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-3-(2,3,5-trichlorophenyl)propanenitrile is sourced from PubChem (CID 10445440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).