2-cyano-4-formyl-3-methylbenzoyl chloride

C10H6ClNO2 — CID 171017946

IUPAC2-cyano-4-formyl-3-methylbenzoyl chloride
SMILESCc1c(C=O)ccc(C(=O)Cl)c1C#N
InChIInChI=1S/C10H6ClNO2/c1-6-7(5-13)2-3-8(10(11)14)9(6)4-12/h2-3,5H,1H3
InChIKeySUIJFRVJCNCMAP-UHFFFAOYSA-N
MW207.62 g/mol
LogP2.06
Rot. Bonds2

About 2-cyano-4-formyl-3-methylbenzoyl chloride

2-cyano-4-formyl-3-methylbenzoyl chloride (PubChem CID 171017946) has the molecular formula C10H6ClNO2 and a molecular weight of 207.62 g/mol. Its IUPAC name is 2-cyano-4-formyl-3-methylbenzoyl chloride.

Molecular Properties

Compound Name2-cyano-4-formyl-3-methylbenzoyl chloride
PubChem CID171017946
Molecular FormulaC10H6ClNO2
Molecular Weight207.62 g/mol
Exact Mass207.01
IUPAC Name2-cyano-4-formyl-3-methylbenzoyl chloride
SMILESCc1c(C=O)ccc(C(=O)Cl)c1C#N
InChIInChI=1S/C10H6ClNO2/c1-6-7(5-13)2-3-8(10(11)14)9(6)4-12/h2-3,5H,1H3
InChIKeySUIJFRVJCNCMAP-UHFFFAOYSA-N
XLogP2.06
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.62
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-cyano-4-formyl-3-methylbenzoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyano-3,4-dimethylbenzoyl chloride
CID 171015286
3-cyano-2,4-dimethylbenzoyl chloride
CID 171015367
5-cyano-4-formyl-2-methylbenzoyl chloride
CID 171017520
ethyl 3-bromo-2-cyano-4-formylbenzoate
CID 134651736
ethyl 2-cyano-3-fluoro-4-formylbenzoate
CID 134643619
3-cyano-2-formyl-4-(trifluoromethyl)benzoyl chloride
CID 171012287
2-(2-chloroacetyl)-4-formyl-3-methylbenzonitrile
CID 171017953
methyl 3-bromo-2-cyano-4-formylbenzoate
CID 131497506
methyl 3-cyano-4-formyl-2-methoxybenzoate
CID 134647318
3-cyano-4-methyl-2-(trifluoromethyl)benzoyl chloride
CID 171028208
methyl 2-cyano-6-formyl-3-methylbenzoate
CID 131263077
6-acetyl-3-hydroxy-2-methylbenzonitrile
CID 171020267

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-formyl-3-methylbenzoyl chloride?
The IUPAC name of 2-cyano-4-formyl-3-methylbenzoyl chloride (CID 171017946) is 2-cyano-4-formyl-3-methylbenzoyl chloride.
What is the SMILES notation for 2-cyano-4-formyl-3-methylbenzoyl chloride?
The canonical SMILES for 2-cyano-4-formyl-3-methylbenzoyl chloride is Cc1c(C=O)ccc(C(=O)Cl)c1C#N.
What is the InChIKey of 2-cyano-4-formyl-3-methylbenzoyl chloride?
The InChIKey is SUIJFRVJCNCMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNO2/c1-6-7(5-13)2-3-8(10(11)14)9(6)4-12/h2-3,5H,1H3.
What are the key properties of 2-cyano-4-formyl-3-methylbenzoyl chloride?
2-cyano-4-formyl-3-methylbenzoyl chloride has a molecular weight of 207.62 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-formyl-3-methylbenzoyl chloride is sourced from PubChem (CID 171017946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).