2-methyl-5-(2-methylphenyl)-3-oxopentanenitrile

C13H15NO — CID 62366054

IUPAC2-methyl-5-(2-methylphenyl)-3-oxopentanenitrile
SMILESCc1ccccc1CCC(=O)C(C)C#N
InChIInChI=1S/C13H15NO/c1-10-5-3-4-6-12(10)7-8-13(15)11(2)9-14/h3-6,11H,7-8H2,1-2H3
InChIKeyRWEHKKSNPOGVNF-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.66
Rot. Bonds4

About 2-methyl-5-(2-methylphenyl)-3-oxopentanenitrile

2-methyl-5-(2-methylphenyl)-3-oxopentanenitrile (PubChem CID 62366054) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-methyl-5-(2-methylphenyl)-3-oxopentanenitrile.

Molecular Properties

Compound Name2-methyl-5-(2-methylphenyl)-3-oxopentanenitrile
PubChem CID62366054
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name2-methyl-5-(2-methylphenyl)-3-oxopentanenitrile
SMILESCc1ccccc1CCC(=O)C(C)C#N
InChIInChI=1S/C13H15NO/c1-10-5-3-4-6-12(10)7-8-13(15)11(2)9-14/h3-6,11H,7-8H2,1-2H3
InChIKeyRWEHKKSNPOGVNF-UHFFFAOYSA-N
XLogP2.66
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1-(2-methylphenyl)heptan-3-one
CID 107891244
1,5-bis(2-methylphenyl)pentan-3-one
CID 15191871
2-methyl-3-oxo-4-phenylbutanenitrile
CID 15914422
N-(cyanomethyl)-N-methyl-3-(2-methylphenyl)propanamide
CID 62367425
1-(2-methylphenyl)hept-5-yn-3-one
CID 105084145
3-(2-methylphenyl)-N-(2-methylpropyl)propanamide
CID 63283832
3-[3-(2-methylphenyl)propanoyl]benzonitrile
CID 24725616
N-(1-bromopropan-2-yl)-N-methyl-3-(2-methylphenyl)propanamide
CID 104555951
5-methyl-1-(2-methylphenyl)octan-3-one
CID 105091409
N-(2-hydroxyethyl)-N-methyl-3-(2-methylphenyl)propanamide
CID 62366240
1-(2-methylphenyl)hept-6-yn-3-one
CID 105100824
N-[3-[(2-cyanoacetyl)amino]propyl]-3-(2-methylphenyl)propanamide
CID 108924383

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-methylphenyl)-3-oxopentanenitrile?
The IUPAC name of 2-methyl-5-(2-methylphenyl)-3-oxopentanenitrile (CID 62366054) is 2-methyl-5-(2-methylphenyl)-3-oxopentanenitrile.
What is the SMILES notation for 2-methyl-5-(2-methylphenyl)-3-oxopentanenitrile?
The canonical SMILES for 2-methyl-5-(2-methylphenyl)-3-oxopentanenitrile is Cc1ccccc1CCC(=O)C(C)C#N.
What is the InChIKey of 2-methyl-5-(2-methylphenyl)-3-oxopentanenitrile?
The InChIKey is RWEHKKSNPOGVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-10-5-3-4-6-12(10)7-8-13(15)11(2)9-14/h3-6,11H,7-8H2,1-2H3.
What are the key properties of 2-methyl-5-(2-methylphenyl)-3-oxopentanenitrile?
2-methyl-5-(2-methylphenyl)-3-oxopentanenitrile has a molecular weight of 201.27 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-methylphenyl)-3-oxopentanenitrile is sourced from PubChem (CID 62366054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).