3-methoxy-4-(3-oxobutyl)benzonitrile

C12H13NO2 — CID 139369658

IUPAC3-methoxy-4-(3-oxobutyl)benzonitrile
SMILESCOc1cc(C#N)ccc1CCC(C)=O
InChIInChI=1S/C12H13NO2/c1-9(14)3-5-11-6-4-10(8-13)7-12(11)15-2/h4,6-7H,3,5H2,1-2H3
InChIKeyUXPMPLVXSYCLEU-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.09
Rot. Bonds4

About 3-methoxy-4-(3-oxobutyl)benzonitrile

3-methoxy-4-(3-oxobutyl)benzonitrile (PubChem CID 139369658) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-methoxy-4-(3-oxobutyl)benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-(3-oxobutyl)benzonitrile
PubChem CID139369658
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-methoxy-4-(3-oxobutyl)benzonitrile
SMILESCOc1cc(C#N)ccc1CCC(C)=O
InChIInChI=1S/C12H13NO2/c1-9(14)3-5-11-6-4-10(8-13)7-12(11)15-2/h4,6-7H,3,5H2,1-2H3
InChIKeyUXPMPLVXSYCLEU-UHFFFAOYSA-N
XLogP2.09
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methoxy-4-(3-oxobutyl)benzonitrile 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

4-(aminomethyl)-3-methoxybenzonitrile
CID 18424090
3-methoxy-4-(nitrosomethyl)benzonitrile
CID 91455462
3-methoxy-4-(2-oxoethyl)benzonitrile
CID 77230687
4-(aminomethyl)-3-methoxybenzonitrile;hydrochloride
CID 18424089
4-acetyl-3-methoxybenzonitrile
CID 70047109
3-methoxy-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-3-oxobutyl]benzonitrile
CID 90749914
(4-cyano-2-methoxyphenyl)borinic acid
CID 144769726
[4-[2-(5-cyano-2-benzofuran-1-yl)ethyl]-3-methoxyphenyl] acetate
CID 67593696
3-methoxy-4-(2-oxopentoxy)benzonitrile
CID 62042091
(4-cyano-2-methoxyphenyl) 2-(5-acetyl-2-methoxyphenyl)acetate
CID 43024517
(4-cyano-2-methoxyphenyl) 3-(4-methylphenyl)propanoate
CID 51277764
N-(4-cyano-2-methoxyphenyl)-3-sulfanylpropanamide
CID 107035018

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(3-oxobutyl)benzonitrile?
The IUPAC name of 3-methoxy-4-(3-oxobutyl)benzonitrile (CID 139369658) is 3-methoxy-4-(3-oxobutyl)benzonitrile.
What is the SMILES notation for 3-methoxy-4-(3-oxobutyl)benzonitrile?
The canonical SMILES for 3-methoxy-4-(3-oxobutyl)benzonitrile is COc1cc(C#N)ccc1CCC(C)=O.
What is the InChIKey of 3-methoxy-4-(3-oxobutyl)benzonitrile?
The InChIKey is UXPMPLVXSYCLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-9(14)3-5-11-6-4-10(8-13)7-12(11)15-2/h4,6-7H,3,5H2,1-2H3.
What are the key properties of 3-methoxy-4-(3-oxobutyl)benzonitrile?
3-methoxy-4-(3-oxobutyl)benzonitrile has a molecular weight of 203.24 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(3-oxobutyl)benzonitrile is sourced from PubChem (CID 139369658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).