2-acetyl-4-chloro-6-methylbenzonitrile

C10H8ClNO — CID 171004146

IUPAC2-acetyl-4-chloro-6-methylbenzonitrile
SMILESCC(=O)c1cc(Cl)cc(C)c1C#N
InChIInChI=1S/C10H8ClNO/c1-6-3-8(11)4-9(7(2)13)10(6)5-12/h3-4H,1-2H3
InChIKeyZGFVGKNRKIJQIZ-UHFFFAOYSA-N
MW193.63 g/mol
LogP2.72
Rot. Bonds1

About 2-acetyl-4-chloro-6-methylbenzonitrile

2-acetyl-4-chloro-6-methylbenzonitrile (PubChem CID 171004146) has the molecular formula C10H8ClNO and a molecular weight of 193.63 g/mol. Its IUPAC name is 2-acetyl-4-chloro-6-methylbenzonitrile.

Molecular Properties

Compound Name2-acetyl-4-chloro-6-methylbenzonitrile
PubChem CID171004146
Molecular FormulaC10H8ClNO
Molecular Weight193.63 g/mol
Exact Mass193.03
IUPAC Name2-acetyl-4-chloro-6-methylbenzonitrile
SMILESCC(=O)c1cc(Cl)cc(C)c1C#N
InChIInChI=1S/C10H8ClNO/c1-6-3-8(11)4-9(7(2)13)10(6)5-12/h3-4H,1-2H3
InChIKeyZGFVGKNRKIJQIZ-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzoyl-4-chloro-6-methylbenzonitrile
CID 166441428
1-(5-chloro-2-iodo-3-methylphenyl)ethanone
CID 171003749
4-acetyl-2-chloro-6-methylbenzonitrile
CID 171003683
5-acetyl-2-chloro-4-methylbenzonitrile
CID 55255005
5-acetyl-2-amino-3,6-dichlorobenzonitrile
CID 14621101
1-(5-chloro-2-ethoxy-3-methylphenyl)ethanone
CID 83885927
5-chloro-2-cyano-3-ethylbenzoic acid
CID 130863050
2-acetyl-6-(difluoromethoxy)-4-methylbenzonitrile
CID 131277260
5-chloro-4-cyano-2,3-dimethylbenzoic acid
CID 164586816
6-acetyl-3-chloro-2-hydroxybenzonitrile
CID 171008954
4-acetyl-2-iodo-6-methylbenzonitrile
CID 171025349
N-(4-cyano-3,5-dimethylphenyl)acetamide
CID 171976448

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-chloro-6-methylbenzonitrile?
The IUPAC name of 2-acetyl-4-chloro-6-methylbenzonitrile (CID 171004146) is 2-acetyl-4-chloro-6-methylbenzonitrile.
What is the SMILES notation for 2-acetyl-4-chloro-6-methylbenzonitrile?
The canonical SMILES for 2-acetyl-4-chloro-6-methylbenzonitrile is CC(=O)c1cc(Cl)cc(C)c1C#N.
What is the InChIKey of 2-acetyl-4-chloro-6-methylbenzonitrile?
The InChIKey is ZGFVGKNRKIJQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO/c1-6-3-8(11)4-9(7(2)13)10(6)5-12/h3-4H,1-2H3.
What are the key properties of 2-acetyl-4-chloro-6-methylbenzonitrile?
2-acetyl-4-chloro-6-methylbenzonitrile has a molecular weight of 193.63 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-chloro-6-methylbenzonitrile is sourced from PubChem (CID 171004146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).