4-(2-methyl-3-oxobutan-2-yl)benzonitrile

C12H13NO — CID 53344188

IUPAC4-(2-methyl-3-oxobutan-2-yl)benzonitrile
SMILESCC(=O)C(C)(C)c1ccc(C#N)cc1
InChIInChI=1S/C12H13NO/c1-9(14)12(2,3)11-6-4-10(8-13)5-7-11/h4-7H,1-3H3
InChIKeySXNPBGRLMCVMOY-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.42
Rot. Bonds2

About 4-(2-methyl-3-oxobutan-2-yl)benzonitrile

4-(2-methyl-3-oxobutan-2-yl)benzonitrile (PubChem CID 53344188) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 4-(2-methyl-3-oxobutan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(2-methyl-3-oxobutan-2-yl)benzonitrile
PubChem CID53344188
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name4-(2-methyl-3-oxobutan-2-yl)benzonitrile
SMILESCC(=O)C(C)(C)c1ccc(C#N)cc1
InChIInChI=1S/C12H13NO/c1-9(14)12(2,3)11-6-4-10(8-13)5-7-11/h4-7H,1-3H3
InChIKeySXNPBGRLMCVMOY-UHFFFAOYSA-N
XLogP2.42
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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3-(4-cyanophenyl)-3-methylbutanoic acid
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4-(2-hydroxy-3-methylbut-3-en-2-yl)benzonitrile
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4-(2-chloropropan-2-yl)benzonitrile
CID 14270496
4-(1,1-difluoroethyl)benzonitrile
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4-(2-hydroxy-2-methylpropanoyl)benzonitrile
CID 13026809
3-methyl-3-(4-propylphenyl)butan-2-one
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4-amino-2-(4-cyanophenyl)-2-methylbutanoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-3-oxobutan-2-yl)benzonitrile?
The IUPAC name of 4-(2-methyl-3-oxobutan-2-yl)benzonitrile (CID 53344188) is 4-(2-methyl-3-oxobutan-2-yl)benzonitrile.
What is the SMILES notation for 4-(2-methyl-3-oxobutan-2-yl)benzonitrile?
The canonical SMILES for 4-(2-methyl-3-oxobutan-2-yl)benzonitrile is CC(=O)C(C)(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-(2-methyl-3-oxobutan-2-yl)benzonitrile?
The InChIKey is SXNPBGRLMCVMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-9(14)12(2,3)11-6-4-10(8-13)5-7-11/h4-7H,1-3H3.
What are the key properties of 4-(2-methyl-3-oxobutan-2-yl)benzonitrile?
4-(2-methyl-3-oxobutan-2-yl)benzonitrile has a molecular weight of 187.24 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-3-oxobutan-2-yl)benzonitrile is sourced from PubChem (CID 53344188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).