2-(4-methoxy-2-methylphenyl)-3-oxopropanenitrile

C11H11NO2 — CID 121221921

IUPAC2-(4-methoxy-2-methylphenyl)-3-oxopropanenitrile
SMILESCOc1ccc(C(C#N)C=O)c(C)c1
InChIInChI=1S/C11H11NO2/c1-8-5-10(14-2)3-4-11(8)9(6-12)7-13/h3-5,7,9H,1-2H3
InChIKeyVPWPXDRZMMWSLH-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.81
Rot. Bonds3

About 2-(4-methoxy-2-methylphenyl)-3-oxopropanenitrile

2-(4-methoxy-2-methylphenyl)-3-oxopropanenitrile (PubChem CID 121221921) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-(4-methoxy-2-methylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(4-methoxy-2-methylphenyl)-3-oxopropanenitrile
PubChem CID121221921
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name2-(4-methoxy-2-methylphenyl)-3-oxopropanenitrile
SMILESCOc1ccc(C(C#N)C=O)c(C)c1
InChIInChI=1S/C11H11NO2/c1-8-5-10(14-2)3-4-11(8)9(6-12)7-13/h3-5,7,9H,1-2H3
InChIKeyVPWPXDRZMMWSLH-UHFFFAOYSA-N
XLogP1.81
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-3-oxopropanenitrile
CID 10866844
2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 10352196
(3S)-3-amino-3-(4-methoxy-2-methylphenyl)propanenitrile
CID 131124943
3-(2-formyl-4-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870516
2-(5-ethyl-2-methoxyphenyl)-3-oxopropanenitrile
CID 82112548
2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]oxolane
CID 65158018
[[1-cyano-1-(4-methoxy-2-methylphenyl)propan-2-ylidene]amino]urea
CID 91531695
2-(2,4-dimethoxyphenyl)propanedial
CID 98587471
(4-methoxy-2-methylphenyl)-phenylmethanol
CID 61101114
2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propanoic acid
CID 170823897
(2,5-dimethylphenyl)-(4-methoxy-2-methylphenyl)methanol
CID 61101284
methyl (2R)-2-amino-2-(4-methoxy-2-methylphenyl)acetate;hydrochloride
CID 171233443

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-methylphenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(4-methoxy-2-methylphenyl)-3-oxopropanenitrile (CID 121221921) is 2-(4-methoxy-2-methylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(4-methoxy-2-methylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(4-methoxy-2-methylphenyl)-3-oxopropanenitrile is COc1ccc(C(C#N)C=O)c(C)c1.
What is the InChIKey of 2-(4-methoxy-2-methylphenyl)-3-oxopropanenitrile?
The InChIKey is VPWPXDRZMMWSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-8-5-10(14-2)3-4-11(8)9(6-12)7-13/h3-5,7,9H,1-2H3.
What are the key properties of 2-(4-methoxy-2-methylphenyl)-3-oxopropanenitrile?
2-(4-methoxy-2-methylphenyl)-3-oxopropanenitrile has a molecular weight of 189.21 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2-methylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 121221921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).