2-cyano-3,4-dimethylbenzoyl chloride

C10H8ClNO — CID 171015286

IUPAC2-cyano-3,4-dimethylbenzoyl chloride
SMILESCc1ccc(C(=O)Cl)c(C#N)c1C
InChIInChI=1S/C10H8ClNO/c1-6-3-4-8(10(11)13)9(5-12)7(6)2/h3-4H,1-2H3
InChIKeyGWXISLSEFURRLF-UHFFFAOYSA-N
MW193.63 g/mol
LogP2.55
Rot. Bonds1

About 2-cyano-3,4-dimethylbenzoyl chloride

2-cyano-3,4-dimethylbenzoyl chloride (PubChem CID 171015286) has the molecular formula C10H8ClNO and a molecular weight of 193.63 g/mol. Its IUPAC name is 2-cyano-3,4-dimethylbenzoyl chloride.

Molecular Properties

Compound Name2-cyano-3,4-dimethylbenzoyl chloride
PubChem CID171015286
Molecular FormulaC10H8ClNO
Molecular Weight193.63 g/mol
Exact Mass193.03
IUPAC Name2-cyano-3,4-dimethylbenzoyl chloride
SMILESCc1ccc(C(=O)Cl)c(C#N)c1C
InChIInChI=1S/C10H8ClNO/c1-6-3-4-8(10(11)13)9(5-12)7(6)2/h3-4H,1-2H3
InChIKeyGWXISLSEFURRLF-UHFFFAOYSA-N
XLogP2.55
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.63
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-cyano-3,4-dimethylbenzoyl 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

3-cyano-2,4-dimethylbenzoyl chloride
CID 171015367
2-cyano-4-formyl-3-methylbenzoyl chloride
CID 171017946
3-cyano-4-methyl-2-(trifluoromethyl)benzoyl chloride
CID 171028208
2-chloro-3,4-dimethylbenzoyl chloride
CID 173294556
6-(2-chloroacetyl)-2-fluoro-3-methylbenzonitrile
CID 171011400
6-acetyl-3-hydroxy-2-methylbenzonitrile
CID 171020267
4-(chloromethyl)-2-cyano-3-methylbenzoic acid
CID 130848817
CID 20574287
CID 20574287
2,3-dimethyl-6-sulfanylbenzonitrile
CID 171015885
2,3,6-trimethylbenzoyl chloride
CID 20662008
3-cyano-2-methoxy-4-nitrobenzoyl chloride
CID 171027217
3-cyano-4-iodo-2-nitrobenzoyl chloride
CID 171025843

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3,4-dimethylbenzoyl chloride?
The IUPAC name of 2-cyano-3,4-dimethylbenzoyl chloride (CID 171015286) is 2-cyano-3,4-dimethylbenzoyl chloride.
What is the SMILES notation for 2-cyano-3,4-dimethylbenzoyl chloride?
The canonical SMILES for 2-cyano-3,4-dimethylbenzoyl chloride is Cc1ccc(C(=O)Cl)c(C#N)c1C.
What is the InChIKey of 2-cyano-3,4-dimethylbenzoyl chloride?
The InChIKey is GWXISLSEFURRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO/c1-6-3-4-8(10(11)13)9(5-12)7(6)2/h3-4H,1-2H3.
What are the key properties of 2-cyano-3,4-dimethylbenzoyl chloride?
2-cyano-3,4-dimethylbenzoyl chloride has a molecular weight of 193.63 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3,4-dimethylbenzoyl chloride is sourced from PubChem (CID 171015286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).