2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile

C13H15NO2 — CID 61262930

IUPAC2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile
SMILESCOc1cccc(C(C#N)C(=O)C(C)C)c1
InChIInChI=1S/C13H15NO2/c1-9(2)13(15)12(8-14)10-5-4-6-11(7-10)16-3/h4-7,9,12H,1-3H3
InChIKeySKAYUIUERZRSMH-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.53
Rot. Bonds4

About 2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile

2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile (PubChem CID 61262930) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile
PubChem CID61262930
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile
SMILESCOc1cccc(C(C#N)C(=O)C(C)C)c1
InChIInChI=1S/C13H15NO2/c1-9(2)13(15)12(8-14)10-5-4-6-11(7-10)16-3/h4-7,9,12H,1-3H3
InChIKeySKAYUIUERZRSMH-UHFFFAOYSA-N
XLogP2.53
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 6928256
2-(3-methoxyphenyl)-3-oxo-4-propylheptanenitrile
CID 82984266
2-(3-methoxyphenyl)-4,4-dimethyl-3-oxopentanenitrile
CID 61262926
(2R)-4,4,4-trifluoro-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 86318932
2-(3-methoxyphenyl)-5,5-dimethyl-3-oxohexanenitrile
CID 61264033
(2S)-4-methyl-3-oxo-2-phenylpentanenitrile
CID 92981009
ethyl 3-cyano-3-(3-methoxyphenyl)-2-oxopropanoate
CID 66490672
2-(4-methoxy-3-methylphenyl)-4-methyl-3-oxopentanenitrile
CID 82115822
3-(2,3-dimethylphenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 61264032
2-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
CID 174712618
2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
CID 43156780
3-(3-bromothiophen-2-yl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 55240688

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile?
The IUPAC name of 2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile (CID 61262930) is 2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile.
What is the SMILES notation for 2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile?
The canonical SMILES for 2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile is COc1cccc(C(C#N)C(=O)C(C)C)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile?
The InChIKey is SKAYUIUERZRSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-9(2)13(15)12(8-14)10-5-4-6-11(7-10)16-3/h4-7,9,12H,1-3H3.
What are the key properties of 2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile?
2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile has a molecular weight of 217.27 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile is sourced from PubChem (CID 61262930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).