2-[(2-chloro-4-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile

C18H16ClNO — CID 106870514

IUPAC2-[(2-chloro-4-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile
SMILESCC(=O)C(C#N)(Cc1ccc(C)cc1Cl)c1ccccc1
InChIInChI=1S/C18H16ClNO/c1-13-8-9-15(17(19)10-13)11-18(12-20,14(2)21)16-6-4-3-5-7-16/h3-10H,11H2,1-2H3
InChIKeyPZGBCOVNFHRUGC-UHFFFAOYSA-N
MW297.79 g/mol
LogP4.24
Rot. Bonds4

About 2-[(2-chloro-4-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile

2-[(2-chloro-4-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile (PubChem CID 106870514) has the molecular formula C18H16ClNO and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-[(2-chloro-4-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile.

Molecular Properties

Compound Name2-[(2-chloro-4-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile
PubChem CID106870514
Molecular FormulaC18H16ClNO
Molecular Weight297.79 g/mol
Exact Mass297.09
IUPAC Name2-[(2-chloro-4-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile
SMILESCC(=O)C(C#N)(Cc1ccc(C)cc1Cl)c1ccccc1
InChIInChI=1S/C18H16ClNO/c1-13-8-9-15(17(19)10-13)11-18(12-20,14(2)21)16-6-4-3-5-7-16/h3-10H,11H2,1-2H3
InChIKeyPZGBCOVNFHRUGC-UHFFFAOYSA-N
XLogP4.24
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-fluoro-2-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile
CID 114349730
2-[(2-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile
CID 66431752
2-(2-chloroethyl)-3-oxo-2-phenylbutanenitrile
CID 83261396
2-[(3-bromo-5-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile
CID 79698194
2-acetyl-2-phenylpentanenitrile
CID 66432570
3-(2-chloro-4-methylphenyl)-2-fluoro-2-phenylpropan-1-amine
CID 106871130
3-oxo-2-phenyl-2-(1,3-thiazol-5-ylmethyl)butanenitrile
CID 112645130
1-(2-chloro-4-methylphenyl)-3-methylbut-3-en-2-one
CID 106867179
1-(2-chloro-4-methylphenyl)-2-(3,5-dimethylphenyl)propan-2-ol
CID 106866548
2-(2-chloro-4-methylphenyl)-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 22104897
3-(2-chloro-4-methylphenyl)-2-(2-chlorophenyl)propanoic acid
CID 106865459
3-(2-chloro-4-methylphenyl)-2-cyclopropyl-2-methylpropanoic acid
CID 106865472

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile?
The IUPAC name of 2-[(2-chloro-4-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile (CID 106870514) is 2-[(2-chloro-4-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile.
What is the SMILES notation for 2-[(2-chloro-4-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile?
The canonical SMILES for 2-[(2-chloro-4-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile is CC(=O)C(C#N)(Cc1ccc(C)cc1Cl)c1ccccc1.
What is the InChIKey of 2-[(2-chloro-4-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile?
The InChIKey is PZGBCOVNFHRUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO/c1-13-8-9-15(17(19)10-13)11-18(12-20,14(2)21)16-6-4-3-5-7-16/h3-10H,11H2,1-2H3.
What are the key properties of 2-[(2-chloro-4-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile?
2-[(2-chloro-4-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile has a molecular weight of 297.79 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile is sourced from PubChem (CID 106870514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).