5-methyl-2-propanoylbenzonitrile

C11H11NO — CID 131190087

IUPAC5-methyl-2-propanoylbenzonitrile
SMILESCCC(=O)c1ccc(C)cc1C#N
InChIInChI=1S/C11H11NO/c1-3-11(13)10-5-4-8(2)6-9(10)7-12/h4-6H,3H2,1-2H3
InChIKeyFUYYZJJRSXPLDT-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.46
Rot. Bonds2

About 5-methyl-2-propanoylbenzonitrile

5-methyl-2-propanoylbenzonitrile (PubChem CID 131190087) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 5-methyl-2-propanoylbenzonitrile.

Molecular Properties

Compound Name5-methyl-2-propanoylbenzonitrile
PubChem CID131190087
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name5-methyl-2-propanoylbenzonitrile
SMILESCCC(=O)c1ccc(C)cc1C#N
InChIInChI=1S/C11H11NO/c1-3-11(13)10-5-4-8(2)6-9(10)7-12/h4-6H,3H2,1-2H3
InChIKeyFUYYZJJRSXPLDT-UHFFFAOYSA-N
XLogP2.46
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-(3-cyano-4-propanoylphenyl)acetate
CID 134654095
1-(2-chloro-4-methylphenyl)propan-1-one
CID 103689347
1-[2-(chloromethyl)-4-methylphenyl]propan-1-one
CID 131189336
2-cyano-5-methylbenzoic acid
CID 66570727
2-(4-methyl-2-propanoylphenyl)acetic acid
CID 134628481
2,5-dimethylbenzoic acid;2,5-dimethylbenzonitrile
CID 160621649
2-[(1S)-1-hydroxyethyl]-5-methylbenzonitrile
CID 130685833
2-methyl-6-propanoylbenzonitrile
CID 130951607
2-(2-bromoacetyl)-5-methoxybenzonitrile
CID 130066531
2-(2-cyano-N-ethyl-4-methylanilino)-2-methylpropanoic acid
CID 107926645
2-(N-methyl-2-propanoylanilino)benzonitrile
CID 115994661
2-(2-cyano-N,4-dimethylanilino)acetamide
CID 107927039

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-propanoylbenzonitrile?
The IUPAC name of 5-methyl-2-propanoylbenzonitrile (CID 131190087) is 5-methyl-2-propanoylbenzonitrile.
What is the SMILES notation for 5-methyl-2-propanoylbenzonitrile?
The canonical SMILES for 5-methyl-2-propanoylbenzonitrile is CCC(=O)c1ccc(C)cc1C#N.
What is the InChIKey of 5-methyl-2-propanoylbenzonitrile?
The InChIKey is FUYYZJJRSXPLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-3-11(13)10-5-4-8(2)6-9(10)7-12/h4-6H,3H2,1-2H3.
What are the key properties of 5-methyl-2-propanoylbenzonitrile?
5-methyl-2-propanoylbenzonitrile has a molecular weight of 173.21 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propanoylbenzonitrile is sourced from PubChem (CID 131190087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).