2-[4-(3-chloro-2-oxopropyl)phenyl]acetonitrile

C11H10ClNO — CID 170836897

IUPAC2-[4-(3-chloro-2-oxopropyl)phenyl]acetonitrile
SMILESN#CCc1ccc(CC(=O)CCl)cc1
InChIInChI=1S/C11H10ClNO/c12-8-11(14)7-10-3-1-9(2-4-10)5-6-13/h1-4H,5,7-8H2
InChIKeyHOGICEGLNFUDHT-UHFFFAOYSA-N
MW207.66 g/mol
LogP2.10
Rot. Bonds4

About 2-[4-(3-chloro-2-oxopropyl)phenyl]acetonitrile

2-[4-(3-chloro-2-oxopropyl)phenyl]acetonitrile (PubChem CID 170836897) has the molecular formula C11H10ClNO and a molecular weight of 207.66 g/mol. Its IUPAC name is 2-[4-(3-chloro-2-oxopropyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-chloro-2-oxopropyl)phenyl]acetonitrile
PubChem CID170836897
Molecular FormulaC11H10ClNO
Molecular Weight207.66 g/mol
Exact Mass207.05
IUPAC Name2-[4-(3-chloro-2-oxopropyl)phenyl]acetonitrile
SMILESN#CCc1ccc(CC(=O)CCl)cc1
InChIInChI=1S/C11H10ClNO/c12-8-11(14)7-10-3-1-9(2-4-10)5-6-13/h1-4H,5,7-8H2
InChIKeyHOGICEGLNFUDHT-UHFFFAOYSA-N
XLogP2.10
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 52.10
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

Alpha-phenylacetoacetonitrile
CID 20547
1-Chloro-3-phenylpropan-2-one
CID 236349
alpha-(1-Oxopropyl)benzeneacetonitrile
CID 97763
Benzonitrile, 4-(chloroacetyl)-
CID 142493
2-Chloro-1-(4-methylphenyl)ethan-1-one
CID 237805
1-Chloro-4-phenylbutan-2-one
CID 10921160
Benzonitrile, o-(chloroacetyl)-
CID 13882
2-Chloro-1-(4-methylphenyl)propan-1-one
CID 3865563
1-Chloro-5-phenylpentan-2-one
CID 12517697
2-(4-Methylphenyl)-3-oxobutanenitrile
CID 12424313
1-Chloro-3-[4-(2-methylpropyl)phenyl]butan-2-one
CID 46933427
4-(2,2-Dichloroacetyl)benzonitrile
CID 13089846

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-2-oxopropyl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(3-chloro-2-oxopropyl)phenyl]acetonitrile (CID 170836897) is 2-[4-(3-chloro-2-oxopropyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(3-chloro-2-oxopropyl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(3-chloro-2-oxopropyl)phenyl]acetonitrile is N#CCc1ccc(CC(=O)CCl)cc1.
What is the InChIKey of 2-[4-(3-chloro-2-oxopropyl)phenyl]acetonitrile?
The InChIKey is HOGICEGLNFUDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO/c12-8-11(14)7-10-3-1-9(2-4-10)5-6-13/h1-4H,5,7-8H2.
What are the key properties of 2-[4-(3-chloro-2-oxopropyl)phenyl]acetonitrile?
2-[4-(3-chloro-2-oxopropyl)phenyl]acetonitrile has a molecular weight of 207.66 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-2-oxopropyl)phenyl]acetonitrile is sourced from PubChem (CID 170836897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).