4-methyl-2-(3-methylphenyl)-3-oxoheptanenitrile

C15H19NO — CID 62829076

IUPAC4-methyl-2-(3-methylphenyl)-3-oxoheptanenitrile
SMILESCCCC(C)C(=O)C(C#N)c1cccc(C)c1
InChIInChI=1S/C15H19NO/c1-4-6-12(3)15(17)14(10-16)13-8-5-7-11(2)9-13/h5,7-9,12,14H,4,6H2,1-3H3
InChIKeyHCMJILGJDBGNCN-UHFFFAOYSA-N
MW229.32 g/mol
LogP3.61
Rot. Bonds5

About 4-methyl-2-(3-methylphenyl)-3-oxoheptanenitrile

4-methyl-2-(3-methylphenyl)-3-oxoheptanenitrile (PubChem CID 62829076) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 4-methyl-2-(3-methylphenyl)-3-oxoheptanenitrile.

Molecular Properties

Compound Name4-methyl-2-(3-methylphenyl)-3-oxoheptanenitrile
PubChem CID62829076
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name4-methyl-2-(3-methylphenyl)-3-oxoheptanenitrile
SMILESCCCC(C)C(=O)C(C#N)c1cccc(C)c1
InChIInChI=1S/C15H19NO/c1-4-6-12(3)15(17)14(10-16)13-8-5-7-11(2)9-13/h5,7-9,12,14H,4,6H2,1-3H3
InChIKeyHCMJILGJDBGNCN-UHFFFAOYSA-N
XLogP3.61
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-fluorophenyl)-4-methyl-3-oxoheptanenitrile
CID 43156922
2-(3-methoxyphenyl)-3-oxo-4-propylheptanenitrile
CID 82984266
4-methyl-2-(4-methylphenyl)-3-oxohexanenitrile
CID 62831018
(2S)-3-cyclopropyl-2-(3-methylphenyl)-3-oxopropanenitrile
CID 94254516
2-(3,4-dimethylphenyl)-4-methyl-3-oxohexanenitrile
CID 62902246
4-cyclopentyl-2-(3-methylphenyl)-3-oxobutanenitrile
CID 55118080
3-(furan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 62829603
ethyl (2R)-2-amino-2-(3-methylphenyl)acetate
CID 93311210
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
3-(2-bromo-4-chlorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 107988512
5-cyclopentyl-2-(3-methylphenyl)-3-oxopentanenitrile
CID 62828902
3-(4-chloro-2,5-difluorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 82773124

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-methylphenyl)-3-oxoheptanenitrile?
The IUPAC name of 4-methyl-2-(3-methylphenyl)-3-oxoheptanenitrile (CID 62829076) is 4-methyl-2-(3-methylphenyl)-3-oxoheptanenitrile.
What is the SMILES notation for 4-methyl-2-(3-methylphenyl)-3-oxoheptanenitrile?
The canonical SMILES for 4-methyl-2-(3-methylphenyl)-3-oxoheptanenitrile is CCCC(C)C(=O)C(C#N)c1cccc(C)c1.
What is the InChIKey of 4-methyl-2-(3-methylphenyl)-3-oxoheptanenitrile?
The InChIKey is HCMJILGJDBGNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-4-6-12(3)15(17)14(10-16)13-8-5-7-11(2)9-13/h5,7-9,12,14H,4,6H2,1-3H3.
What are the key properties of 4-methyl-2-(3-methylphenyl)-3-oxoheptanenitrile?
4-methyl-2-(3-methylphenyl)-3-oxoheptanenitrile has a molecular weight of 229.32 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-methylphenyl)-3-oxoheptanenitrile is sourced from PubChem (CID 62829076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).