4-acetyl-2-chloro-6-methylbenzonitrile

C10H8ClNO — CID 171003683

IUPAC4-acetyl-2-chloro-6-methylbenzonitrile
SMILESCC(=O)c1cc(C)c(C#N)c(Cl)c1
InChIInChI=1S/C10H8ClNO/c1-6-3-8(7(2)13)4-10(11)9(6)5-12/h3-4H,1-2H3
InChIKeyCJDDOIOSMCHDPA-UHFFFAOYSA-N
MW193.63 g/mol
LogP2.72
Rot. Bonds1

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

4-acetyl-2-chloro-6-methylbenzonitrile (PubChem CID 171003683) has the molecular formula C10H8ClNO and a molecular weight of 193.63 g/mol. Its IUPAC name is 4-acetyl-2-chloro-6-methylbenzonitrile.

Molecular Properties

Compound Name4-acetyl-2-chloro-6-methylbenzonitrile
PubChem CID171003683
Molecular FormulaC10H8ClNO
Molecular Weight193.63 g/mol
Exact Mass193.03
IUPAC Name4-acetyl-2-chloro-6-methylbenzonitrile
SMILESCC(=O)c1cc(C)c(C#N)c(Cl)c1
InChIInChI=1S/C10H8ClNO/c1-6-3-8(7(2)13)4-10(11)9(6)5-12/h3-4H,1-2H3
InChIKeyCJDDOIOSMCHDPA-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

4-acetyl-2-iodo-6-methylbenzonitrile
CID 171025349
4-acetyl-2-chloro-6-ethoxybenzonitrile
CID 171001469
5-acetyl-2,3-dichlorobenzonitrile
CID 171007860
1-(3-chloro-4-hydroxy-5-methylphenyl)ethanone
CID 679502
2-acetyl-4-chloro-6-methylbenzonitrile
CID 171004146
5-acetyl-2-chloro-4-methylbenzonitrile
CID 55255005
N-(3,5-dichloro-4-cyanophenyl)acetamide
CID 134176863
1-(4-chloro-3-methylphenyl)ethanone;ethane
CID 143383173
2,6-dichloro-4-(2-methylprop-1-enyl)benzonitrile
CID 167443748
4-cyano-3-methoxy-5-methylbenzoyl chloride
CID 171027009
1-[3-chloro-5-(difluoromethyl)-4-methylphenyl]ethanone
CID 171005721
5-chloro-4-cyano-2,3-dimethylbenzoic acid
CID 164586816

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-chloro-6-methylbenzonitrile?
The IUPAC name of 4-acetyl-2-chloro-6-methylbenzonitrile (CID 171003683) is 4-acetyl-2-chloro-6-methylbenzonitrile.
What is the SMILES notation for 4-acetyl-2-chloro-6-methylbenzonitrile?
The canonical SMILES for 4-acetyl-2-chloro-6-methylbenzonitrile is CC(=O)c1cc(C)c(C#N)c(Cl)c1.
What is the InChIKey of 4-acetyl-2-chloro-6-methylbenzonitrile?
The InChIKey is CJDDOIOSMCHDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO/c1-6-3-8(7(2)13)4-10(11)9(6)5-12/h3-4H,1-2H3.
What are the key properties of 4-acetyl-2-chloro-6-methylbenzonitrile?
4-acetyl-2-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 4-acetyl-2-chloro-6-methylbenzonitrile is sourced from PubChem (CID 171003683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).