2-(5-chloro-2-methylbenzoyl)-3-oxobutanenitrile

C12H10ClNO2 — CID 54349879

IUPAC2-(5-chloro-2-methylbenzoyl)-3-oxobutanenitrile
SMILESCC(=O)C(C#N)C(=O)c1cc(Cl)ccc1C
InChIInChI=1S/C12H10ClNO2/c1-7-3-4-9(13)5-10(7)12(16)11(6-14)8(2)15/h3-5,11H,1-2H3
InChIKeyUEZAGBZYFOBQAG-UHFFFAOYSA-N
MW235.67 g/mol
LogP2.56
Rot. Bonds3

About 2-(5-chloro-2-methylbenzoyl)-3-oxobutanenitrile

2-(5-chloro-2-methylbenzoyl)-3-oxobutanenitrile (PubChem CID 54349879) has the molecular formula C12H10ClNO2 and a molecular weight of 235.67 g/mol. Its IUPAC name is 2-(5-chloro-2-methylbenzoyl)-3-oxobutanenitrile.

Molecular Properties

Compound Name2-(5-chloro-2-methylbenzoyl)-3-oxobutanenitrile
PubChem CID54349879
Molecular FormulaC12H10ClNO2
Molecular Weight235.67 g/mol
Exact Mass235.04
IUPAC Name2-(5-chloro-2-methylbenzoyl)-3-oxobutanenitrile
SMILESCC(=O)C(C#N)C(=O)c1cc(Cl)ccc1C
InChIInChI=1S/C12H10ClNO2/c1-7-3-4-9(13)5-10(7)12(16)11(6-14)8(2)15/h3-5,11H,1-2H3
InChIKeyUEZAGBZYFOBQAG-UHFFFAOYSA-N
XLogP2.56
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-(1-cyano-2-methylpropyl)-2-methylbenzamide
CID 113329999
1-(5-chloro-2-methylphenyl)-2-ethylbutan-1-one
CID 115785580
5-chloro-N-(1-cyanoethyl)-N,2-dimethylbenzamide
CID 82883977
ethyl (2S)-2-cyano-3-(2,4-dichlorophenyl)-3-oxopropanoate
CID 99079667
3-(2,5-dichlorophenyl)-2-methyl-3-oxopropanenitrile
CID 43157311
2-(3-chlorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile
CID 43333987
S-(4-chlorophenyl) 2-cyano-3-oxobutanethioate
CID 56977569
(2R)-2-cyano-N-methyl-3-(2-methyl-5-methylsulfanylphenyl)-3-oxopropanamide
CID 98450610
5-chloro-N-hydroxy-2-methylbenzamide
CID 82883226
3-(2,5-dichlorophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333938
(2S)-2-(4-chlorophenyl)-3-oxobutanenitrile
CID 773172
2-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
CID 43334171

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methylbenzoyl)-3-oxobutanenitrile?
The IUPAC name of 2-(5-chloro-2-methylbenzoyl)-3-oxobutanenitrile (CID 54349879) is 2-(5-chloro-2-methylbenzoyl)-3-oxobutanenitrile.
What is the SMILES notation for 2-(5-chloro-2-methylbenzoyl)-3-oxobutanenitrile?
The canonical SMILES for 2-(5-chloro-2-methylbenzoyl)-3-oxobutanenitrile is CC(=O)C(C#N)C(=O)c1cc(Cl)ccc1C.
What is the InChIKey of 2-(5-chloro-2-methylbenzoyl)-3-oxobutanenitrile?
The InChIKey is UEZAGBZYFOBQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2/c1-7-3-4-9(13)5-10(7)12(16)11(6-14)8(2)15/h3-5,11H,1-2H3.
What are the key properties of 2-(5-chloro-2-methylbenzoyl)-3-oxobutanenitrile?
2-(5-chloro-2-methylbenzoyl)-3-oxobutanenitrile has a molecular weight of 235.67 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methylbenzoyl)-3-oxobutanenitrile is sourced from PubChem (CID 54349879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).