2,3-dimethyl-4-(2-methylpropanoyl)benzonitrile

C13H15NO — CID 138111186

IUPAC2,3-dimethyl-4-(2-methylpropanoyl)benzonitrile
SMILESCc1c(C#N)ccc(C(=O)C(C)C)c1C
InChIInChI=1S/C13H15NO/c1-8(2)13(15)12-6-5-11(7-14)9(3)10(12)4/h5-6,8H,1-4H3
InChIKeyRMGHEUVJIMMCGQ-UHFFFAOYSA-N
MW201.27 g/mol
LogP3.01
Rot. Bonds2

About 2,3-dimethyl-4-(2-methylpropanoyl)benzonitrile

2,3-dimethyl-4-(2-methylpropanoyl)benzonitrile (PubChem CID 138111186) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 2,3-dimethyl-4-(2-methylpropanoyl)benzonitrile.

Molecular Properties

Compound Name2,3-dimethyl-4-(2-methylpropanoyl)benzonitrile
PubChem CID138111186
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name2,3-dimethyl-4-(2-methylpropanoyl)benzonitrile
SMILESCc1c(C#N)ccc(C(=O)C(C)C)c1C
InChIInChI=1S/C13H15NO/c1-8(2)13(15)12-6-5-11(7-14)9(3)10(12)4/h5-6,8H,1-4H3
InChIKeyRMGHEUVJIMMCGQ-UHFFFAOYSA-N
XLogP3.01
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-cyano-2,3-dimethylbenzoic acid
CID 68515809
4-acetyl-2-fluoro-3-methylbenzonitrile
CID 131525272
methyl 4-cyano-2-(difluoromethyl)-3-methylbenzoate
CID 134646983
methyl 2-chloro-4-cyano-3-methylbenzoate
CID 130064485
3-(2-methylpropanoyl)-1H-indole-7-carbonitrile
CID 83885759
ethyl 4-cyano-2-hydroxy-3-methylbenzoate
CID 131505282
2-(4-cyano-3-methyl-2-sulfanylphenyl)acetic acid
CID 118833062
2-bromo-5-(2-methylpropanoyl)benzonitrile
CID 145269853
3-cyano-6-ethyl-2-methylbenzoic acid
CID 130951339
4-cyano-2,3-dimethylbenzenesulfonic acid
CID 171775492
methyl 4-cyano-2-formyl-3-methylbenzoate
CID 131268945
4-cyano-2-methyl-3-methylsulfonylbenzoic acid
CID 68974813

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-(2-methylpropanoyl)benzonitrile?
The IUPAC name of 2,3-dimethyl-4-(2-methylpropanoyl)benzonitrile (CID 138111186) is 2,3-dimethyl-4-(2-methylpropanoyl)benzonitrile.
What is the SMILES notation for 2,3-dimethyl-4-(2-methylpropanoyl)benzonitrile?
The canonical SMILES for 2,3-dimethyl-4-(2-methylpropanoyl)benzonitrile is Cc1c(C#N)ccc(C(=O)C(C)C)c1C.
What is the InChIKey of 2,3-dimethyl-4-(2-methylpropanoyl)benzonitrile?
The InChIKey is RMGHEUVJIMMCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-8(2)13(15)12-6-5-11(7-14)9(3)10(12)4/h5-6,8H,1-4H3.
What are the key properties of 2,3-dimethyl-4-(2-methylpropanoyl)benzonitrile?
2,3-dimethyl-4-(2-methylpropanoyl)benzonitrile has a molecular weight of 201.27 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-(2-methylpropanoyl)benzonitrile is sourced from PubChem (CID 138111186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).