3-methyl-4-(3-oxobut-1-en-2-yl)benzonitrile

C12H11NO — CID 143665853

IUPAC3-methyl-4-(3-oxobut-1-en-2-yl)benzonitrile
SMILESC=C(C(C)=O)c1ccc(C#N)cc1C
InChIInChI=1S/C12H11NO/c1-8-6-11(7-13)4-5-12(8)9(2)10(3)14/h4-6H,2H2,1,3H3
InChIKeyAKNWZHRUPFHYFZ-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.47
Rot. Bonds2

About 3-methyl-4-(3-oxobut-1-en-2-yl)benzonitrile

3-methyl-4-(3-oxobut-1-en-2-yl)benzonitrile (PubChem CID 143665853) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 3-methyl-4-(3-oxobut-1-en-2-yl)benzonitrile.

Molecular Properties

Compound Name3-methyl-4-(3-oxobut-1-en-2-yl)benzonitrile
PubChem CID143665853
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name3-methyl-4-(3-oxobut-1-en-2-yl)benzonitrile
SMILESC=C(C(C)=O)c1ccc(C#N)cc1C
InChIInChI=1S/C12H11NO/c1-8-6-11(7-13)4-5-12(8)9(2)10(3)14/h4-6H,2H2,1,3H3
InChIKeyAKNWZHRUPFHYFZ-UHFFFAOYSA-N
XLogP2.47
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-bromopropanoyl)-3-methylbenzonitrile
CID 130864842
3-acetyl-4-methylbenzonitrile;ethane
CID 166111749
lithium;4-cyano-2-methylbenzoic acid;methyl 4-cyano-2-methylbenzoate;hydroxide;hydrate
CID 158915080
(2-aminoacetyl) 4-cyano-2-methylbenzoate
CID 175305017
2-(5-cyano-2-methylphenyl)-2-oxoacetic acid
CID 83391466
4-cyano-2-fluorobenzoyl fluoride
CID 11469289
3-acetyl-4,5-dimethylbenzonitrile
CID 117277025
4-cyano-2-iodobenzoic acid
CID 53404296
1-(4-ethynyl-2-methylphenyl)ethanone
CID 21062242
4-cyano-2-(methylamino)benzoic acid
CID 130869011
4-acetyl-3-methoxybenzonitrile
CID 70047109
3-(2,2-dimethylpropanoyl)-4-methylbenzonitrile
CID 70878550

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-oxobut-1-en-2-yl)benzonitrile?
The IUPAC name of 3-methyl-4-(3-oxobut-1-en-2-yl)benzonitrile (CID 143665853) is 3-methyl-4-(3-oxobut-1-en-2-yl)benzonitrile.
What is the SMILES notation for 3-methyl-4-(3-oxobut-1-en-2-yl)benzonitrile?
The canonical SMILES for 3-methyl-4-(3-oxobut-1-en-2-yl)benzonitrile is C=C(C(C)=O)c1ccc(C#N)cc1C.
What is the InChIKey of 3-methyl-4-(3-oxobut-1-en-2-yl)benzonitrile?
The InChIKey is AKNWZHRUPFHYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c1-8-6-11(7-13)4-5-12(8)9(2)10(3)14/h4-6H,2H2,1,3H3.
What are the key properties of 3-methyl-4-(3-oxobut-1-en-2-yl)benzonitrile?
3-methyl-4-(3-oxobut-1-en-2-yl)benzonitrile has a molecular weight of 185.23 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-oxobut-1-en-2-yl)benzonitrile is sourced from PubChem (CID 143665853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).