2-(4-methoxy-3-methylphenyl)-4-methyl-3-oxopentanenitrile

C14H17NO2 — CID 82115822

IUPAC2-(4-methoxy-3-methylphenyl)-4-methyl-3-oxopentanenitrile
SMILESCOc1ccc(C(C#N)C(=O)C(C)C)cc1C
InChIInChI=1S/C14H17NO2/c1-9(2)14(16)12(8-15)11-5-6-13(17-4)10(3)7-11/h5-7,9,12H,1-4H3
InChIKeyXZWYZWJWMSRKNH-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.84
Rot. Bonds4

About 2-(4-methoxy-3-methylphenyl)-4-methyl-3-oxopentanenitrile

2-(4-methoxy-3-methylphenyl)-4-methyl-3-oxopentanenitrile (PubChem CID 82115822) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-(4-methoxy-3-methylphenyl)-4-methyl-3-oxopentanenitrile.

Molecular Properties

Compound Name2-(4-methoxy-3-methylphenyl)-4-methyl-3-oxopentanenitrile
PubChem CID82115822
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name2-(4-methoxy-3-methylphenyl)-4-methyl-3-oxopentanenitrile
SMILESCOc1ccc(C(C#N)C(=O)C(C)C)cc1C
InChIInChI=1S/C14H17NO2/c1-9(2)14(16)12(8-15)11-5-6-13(17-4)10(3)7-11/h5-7,9,12H,1-4H3
InChIKeyXZWYZWJWMSRKNH-UHFFFAOYSA-N
XLogP2.84
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-cyano-2-(4-methoxy-3-methylphenyl)acetate
CID 82114134
2-(3,4-dimethylphenyl)-4-methyl-3-oxohexanenitrile
CID 62902246
2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile
CID 61262930
(2R)-4-methyl-2-(4-methylphenyl)-3-oxopentanenitrile
CID 94254668
2-(4-methoxy-3-propan-2-ylphenyl)-3-oxobutanenitrile
CID 82115825
2-cyano-2-(3-ethyl-4-methoxyphenyl)acetic acid
CID 82114135
(1S)-1-(4-methoxy-3-methylphenyl)ethanol
CID 39236071
2-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 57409743
methyl (2R)-2-amino-2-(4-methoxy-3-methylphenyl)acetate;hydrochloride
CID 171233347
(2S)-4-methyl-3-oxo-2-phenylpentanenitrile
CID 92981009
2-(3-bromo-4-methoxyphenyl)-3-oxobutanenitrile
CID 44519211
2-(2-hydroxyethoxy)-2-(4-methoxy-3-methylphenyl)acetonitrile
CID 103376060

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-methylphenyl)-4-methyl-3-oxopentanenitrile?
The IUPAC name of 2-(4-methoxy-3-methylphenyl)-4-methyl-3-oxopentanenitrile (CID 82115822) is 2-(4-methoxy-3-methylphenyl)-4-methyl-3-oxopentanenitrile.
What is the SMILES notation for 2-(4-methoxy-3-methylphenyl)-4-methyl-3-oxopentanenitrile?
The canonical SMILES for 2-(4-methoxy-3-methylphenyl)-4-methyl-3-oxopentanenitrile is COc1ccc(C(C#N)C(=O)C(C)C)cc1C.
What is the InChIKey of 2-(4-methoxy-3-methylphenyl)-4-methyl-3-oxopentanenitrile?
The InChIKey is XZWYZWJWMSRKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-9(2)14(16)12(8-15)11-5-6-13(17-4)10(3)7-11/h5-7,9,12H,1-4H3.
What are the key properties of 2-(4-methoxy-3-methylphenyl)-4-methyl-3-oxopentanenitrile?
2-(4-methoxy-3-methylphenyl)-4-methyl-3-oxopentanenitrile has a molecular weight of 231.29 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-methylphenyl)-4-methyl-3-oxopentanenitrile is sourced from PubChem (CID 82115822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).