2-(2-chloroethyl)-3-oxo-2-phenylbutanenitrile

C12H12ClNO — CID 83261396

IUPAC2-(2-chloroethyl)-3-oxo-2-phenylbutanenitrile
SMILESCC(=O)C(C#N)(CCCl)c1ccccc1
InChIInChI=1S/C12H12ClNO/c1-10(15)12(9-14,7-8-13)11-5-3-2-4-6-11/h2-6H,7-8H2,1H3
InChIKeyUAAQFMGMLJTKQE-UHFFFAOYSA-N
MW221.69 g/mol
LogP2.67
Rot. Bonds4

About 2-(2-chloroethyl)-3-oxo-2-phenylbutanenitrile

2-(2-chloroethyl)-3-oxo-2-phenylbutanenitrile (PubChem CID 83261396) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 2-(2-chloroethyl)-3-oxo-2-phenylbutanenitrile.

Molecular Properties

Compound Name2-(2-chloroethyl)-3-oxo-2-phenylbutanenitrile
PubChem CID83261396
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name2-(2-chloroethyl)-3-oxo-2-phenylbutanenitrile
SMILESCC(=O)C(C#N)(CCCl)c1ccccc1
InChIInChI=1S/C12H12ClNO/c1-10(15)12(9-14,7-8-13)11-5-3-2-4-6-11/h2-6H,7-8H2,1H3
InChIKeyUAAQFMGMLJTKQE-UHFFFAOYSA-N
XLogP2.67
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 52.67
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

2-acetyl-2-phenylpentanenitrile
CID 66432570
3-oxo-2-phenyl-2-(2-thiophen-2-ylethyl)butanenitrile
CID 66430725
2-[(2-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile
CID 66431752
2-[(2-chloro-4-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile
CID 106870514
3-oxo-2-phenyl-2-(1,3-thiazol-5-ylmethyl)butanenitrile
CID 112645130
2-[(4-fluoro-2-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile
CID 114349730
methyl (2S)-2-cyano-2-phenylbutanoate
CID 12851218
2-[(3-bromo-5-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile
CID 79698194
(2R)-2-acetyl-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-phenylpentanenitrile
CID 139909933
ethyl 4-bromo-2-cyano-2-phenylbutanoate
CID 135041307
4-methyl-5-oxo-4-phenylhexanenitrile
CID 12751068
2-hydroxy-5-oxo-2-phenylhexanenitrile
CID 162400071

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-3-oxo-2-phenylbutanenitrile?
The IUPAC name of 2-(2-chloroethyl)-3-oxo-2-phenylbutanenitrile (CID 83261396) is 2-(2-chloroethyl)-3-oxo-2-phenylbutanenitrile.
What is the SMILES notation for 2-(2-chloroethyl)-3-oxo-2-phenylbutanenitrile?
The canonical SMILES for 2-(2-chloroethyl)-3-oxo-2-phenylbutanenitrile is CC(=O)C(C#N)(CCCl)c1ccccc1.
What is the InChIKey of 2-(2-chloroethyl)-3-oxo-2-phenylbutanenitrile?
The InChIKey is UAAQFMGMLJTKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c1-10(15)12(9-14,7-8-13)11-5-3-2-4-6-11/h2-6H,7-8H2,1H3.
What are the key properties of 2-(2-chloroethyl)-3-oxo-2-phenylbutanenitrile?
2-(2-chloroethyl)-3-oxo-2-phenylbutanenitrile has a molecular weight of 221.69 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-3-oxo-2-phenylbutanenitrile is sourced from PubChem (CID 83261396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).