3-cyano-2,4-dimethylbenzoyl chloride

C10H8ClNO — CID 171015367

IUPAC3-cyano-2,4-dimethylbenzoyl chloride
SMILESCc1ccc(C(=O)Cl)c(C)c1C#N
InChIInChI=1S/C10H8ClNO/c1-6-3-4-8(10(11)13)7(2)9(6)5-12/h3-4H,1-2H3
InChIKeyBHPFOCFXRIFPKZ-UHFFFAOYSA-N
MW193.63 g/mol
LogP2.55
Rot. Bonds1

About 3-cyano-2,4-dimethylbenzoyl chloride

3-cyano-2,4-dimethylbenzoyl chloride (PubChem CID 171015367) has the molecular formula C10H8ClNO and a molecular weight of 193.63 g/mol. Its IUPAC name is 3-cyano-2,4-dimethylbenzoyl chloride.

Molecular Properties

Compound Name3-cyano-2,4-dimethylbenzoyl chloride
PubChem CID171015367
Molecular FormulaC10H8ClNO
Molecular Weight193.63 g/mol
Exact Mass193.03
IUPAC Name3-cyano-2,4-dimethylbenzoyl chloride
SMILESCc1ccc(C(=O)Cl)c(C)c1C#N
InChIInChI=1S/C10H8ClNO/c1-6-3-4-8(10(11)13)7(2)9(6)5-12/h3-4H,1-2H3
InChIKeyBHPFOCFXRIFPKZ-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'}

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Related Compounds

2-cyano-3,4-dimethylbenzoyl chloride
CID 171015286
3-cyano-4-methyl-2-(trifluoromethyl)benzoyl chloride
CID 171028208
2-cyano-4-formyl-3-methylbenzoyl chloride
CID 171017946
2-chloro-3,4-dimethylbenzoyl chloride
CID 173294556
3-cyano-2-(hydroxymethyl)-4-methylbenzoic acid
CID 131168125
6-(2-chloroacetyl)-2-fluoro-3-methylbenzonitrile
CID 171011400
methyl 3-cyano-4-methyl-2-sulfanylbenzoate
CID 130779310
3-cyano-4-iodo-2-nitrobenzoyl chloride
CID 171025843
ethyl 4-chloro-3-cyano-2-methylbenzoate
CID 134651030
3-cyano-2-fluoro-4-(trifluoromethyl)benzoyl chloride
CID 171017082
2-cyano-3-methoxy-4-methylbenzoic acid
CID 67048241
3,6-dihydroxybenzene-1,2-dicarbonitrile;3,6-dimethylbenzene-1,2-dicarbonitrile
CID 169425543

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2,4-dimethylbenzoyl chloride?
The IUPAC name of 3-cyano-2,4-dimethylbenzoyl chloride (CID 171015367) is 3-cyano-2,4-dimethylbenzoyl chloride.
What is the SMILES notation for 3-cyano-2,4-dimethylbenzoyl chloride?
The canonical SMILES for 3-cyano-2,4-dimethylbenzoyl chloride is Cc1ccc(C(=O)Cl)c(C)c1C#N.
What is the InChIKey of 3-cyano-2,4-dimethylbenzoyl chloride?
The InChIKey is BHPFOCFXRIFPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO/c1-6-3-4-8(10(11)13)7(2)9(6)5-12/h3-4H,1-2H3.
What are the key properties of 3-cyano-2,4-dimethylbenzoyl chloride?
3-cyano-2,4-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 3-cyano-2,4-dimethylbenzoyl chloride is sourced from PubChem (CID 171015367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).