2-(3-methoxyphenyl)-4-oxobutanenitrile

C11H11NO2 — CID 14107117

IUPAC2-(3-methoxyphenyl)-4-oxobutanenitrile
SMILESCOc1cccc(C(C#N)CC=O)c1
InChIInChI=1S/C11H11NO2/c1-14-11-4-2-3-9(7-11)10(8-12)5-6-13/h2-4,6-7,10H,5H2,1H3
InChIKeyVCZGSZNDVUPZAL-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.89
Rot. Bonds4

About 2-(3-methoxyphenyl)-4-oxobutanenitrile

2-(3-methoxyphenyl)-4-oxobutanenitrile (PubChem CID 14107117) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-4-oxobutanenitrile.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-4-oxobutanenitrile
PubChem CID14107117
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name2-(3-methoxyphenyl)-4-oxobutanenitrile
SMILESCOc1cccc(C(C#N)CC=O)c1
InChIInChI=1S/C11H11NO2/c1-14-11-4-2-3-9(7-11)10(8-12)5-6-13/h2-4,6-7,10H,5H2,1H3
InChIKeyVCZGSZNDVUPZAL-UHFFFAOYSA-N
XLogP1.89
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.89
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-(3-methoxyphenyl)-3-oxopropanenitrile
CID 10352196
3-(dimethylamino)-2-(3-methoxyphenyl)propanenitrile
CID 82076986
(3S)-3-(3-methoxyphenyl)pentanal
CID 118647969
2-amino-2-(3-methoxyphenyl)acetonitrile
CID 13352448
3-cyano-3-(3-methoxyphenyl)-N-prop-2-enylpropanamide
CID 112511360
5-cyano-2-ethyl-5-(3-methoxyphenyl)pentanoic acid
CID 70551832
(3R)-3-(3-methoxyphenyl)butanenitrile
CID 102340141
(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 6928256
2-(3-methoxyphenyl)-3-pyridin-2-ylpropanenitrile
CID 82084082
2-(3-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile
CID 82137803
3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile
CID 81355239
3,3,3-trifluoro-2-(3-methoxyphenyl)propanenitrile
CID 79560176

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-4-oxobutanenitrile?
The IUPAC name of 2-(3-methoxyphenyl)-4-oxobutanenitrile (CID 14107117) is 2-(3-methoxyphenyl)-4-oxobutanenitrile.
What is the SMILES notation for 2-(3-methoxyphenyl)-4-oxobutanenitrile?
The canonical SMILES for 2-(3-methoxyphenyl)-4-oxobutanenitrile is COc1cccc(C(C#N)CC=O)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-4-oxobutanenitrile?
The InChIKey is VCZGSZNDVUPZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-14-11-4-2-3-9(7-11)10(8-12)5-6-13/h2-4,6-7,10H,5H2,1H3.
What are the key properties of 2-(3-methoxyphenyl)-4-oxobutanenitrile?
2-(3-methoxyphenyl)-4-oxobutanenitrile has a molecular weight of 189.21 g/mol, XLogP of 1.89, 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-oxobutanenitrile is sourced from PubChem (CID 14107117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).