2-(2-chloroacetyl)-3,5-dimethylbenzonitrile

C11H10ClNO — CID 171015290

IUPAC2-(2-chloroacetyl)-3,5-dimethylbenzonitrile
SMILESCc1cc(C)c(C(=O)CCl)c(C#N)c1
InChIInChI=1S/C11H10ClNO/c1-7-3-8(2)11(10(14)5-12)9(4-7)6-13/h3-4H,5H2,1-2H3
InChIKeyZPXQIKFZPFZRPI-UHFFFAOYSA-N
MW207.66 g/mol
LogP2.60
Rot. Bonds2

About 2-(2-chloroacetyl)-3,5-dimethylbenzonitrile

2-(2-chloroacetyl)-3,5-dimethylbenzonitrile (PubChem CID 171015290) has the molecular formula C11H10ClNO and a molecular weight of 207.66 g/mol. Its IUPAC name is 2-(2-chloroacetyl)-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name2-(2-chloroacetyl)-3,5-dimethylbenzonitrile
PubChem CID171015290
Molecular FormulaC11H10ClNO
Molecular Weight207.66 g/mol
Exact Mass207.05
IUPAC Name2-(2-chloroacetyl)-3,5-dimethylbenzonitrile
SMILESCc1cc(C)c(C(=O)CCl)c(C#N)c1
InChIInChI=1S/C11H10ClNO/c1-7-3-8(2)11(10(14)5-12)9(4-7)6-13/h3-4H,5H2,1-2H3
InChIKeyZPXQIKFZPFZRPI-UHFFFAOYSA-N
XLogP2.60
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloroacetyl)-2-fluoro-5-methylbenzonitrile
CID 171011078
2-(2-chloroacetyl)-4-methyl-3-(trifluoromethyl)benzonitrile
CID 171028302
2-(2-bromoacetyl)-3-iodo-5-methylbenzonitrile
CID 171025914
ethyl 2-(chloromethyl)-6-cyano-4-methylbenzoate
CID 131611889
4-(2-chloroacetyl)-3-methyl-5-(trifluoromethyl)benzonitrile
CID 170995788
5-amino-2-(2-bromoacetyl)-3-methylbenzonitrile
CID 171013248
5-(2-chloroacetyl)-4-fluoro-2-methylbenzonitrile
CID 171010953
2-amino-4-(2-chloroacetyl)-5-methylbenzonitrile
CID 171013585
5-amino-4-(2-chloroacetyl)-2-methylbenzonitrile
CID 171013121
2-(2-chloroacetyl)-5-iodo-4-methylbenzonitrile
CID 171025775
2-(2-chloroacetyl)-4-formyl-3-methylbenzonitrile
CID 171017953
3-amino-2-(2-chloroacetyl)-6-methylbenzonitrile
CID 171012587

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroacetyl)-3,5-dimethylbenzonitrile?
The IUPAC name of 2-(2-chloroacetyl)-3,5-dimethylbenzonitrile (CID 171015290) is 2-(2-chloroacetyl)-3,5-dimethylbenzonitrile.
What is the SMILES notation for 2-(2-chloroacetyl)-3,5-dimethylbenzonitrile?
The canonical SMILES for 2-(2-chloroacetyl)-3,5-dimethylbenzonitrile is Cc1cc(C)c(C(=O)CCl)c(C#N)c1.
What is the InChIKey of 2-(2-chloroacetyl)-3,5-dimethylbenzonitrile?
The InChIKey is ZPXQIKFZPFZRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO/c1-7-3-8(2)11(10(14)5-12)9(4-7)6-13/h3-4H,5H2,1-2H3.
What are the key properties of 2-(2-chloroacetyl)-3,5-dimethylbenzonitrile?
2-(2-chloroacetyl)-3,5-dimethylbenzonitrile has a molecular weight of 207.66 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroacetyl)-3,5-dimethylbenzonitrile is sourced from PubChem (CID 171015290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).