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

C11H10BrNO2 — CID 44519211

IUPAC2-(3-bromo-4-methoxyphenyl)-3-oxobutanenitrile
SMILESCOc1ccc(C(C#N)C(C)=O)cc1Br
InChIInChI=1S/C11H10BrNO2/c1-7(14)9(6-13)8-3-4-11(15-2)10(12)5-8/h3-5,9H,1-2H3
InChIKeyAZIBYMAJPAEHRX-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.65
Rot. Bonds3

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

2-(3-bromo-4-methoxyphenyl)-3-oxobutanenitrile (PubChem CID 44519211) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-3-oxobutanenitrile.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-3-oxobutanenitrile
PubChem CID44519211
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name2-(3-bromo-4-methoxyphenyl)-3-oxobutanenitrile
SMILESCOc1ccc(C(C#N)C(C)=O)cc1Br
InChIInChI=1S/C11H10BrNO2/c1-7(14)9(6-13)8-3-4-11(15-2)10(12)5-8/h3-5,9H,1-2H3
InChIKeyAZIBYMAJPAEHRX-UHFFFAOYSA-N
XLogP2.65
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3-bromo-4-methoxyphenyl)-3-oxobutanenitrile 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

2-(4-methoxy-3-propan-2-ylphenyl)-3-oxobutanenitrile
CID 82115825
2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 159061964
(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 6928256
N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 47119084
methyl 2-(3-bromo-4-methoxyphenyl)-2-hydroxyacetate
CID 62214467
methyl 2-cyano-2-(4-methoxy-3-methylphenyl)acetate
CID 82114134
2-(4-methoxy-3-methylphenyl)-4-methyl-3-oxopentanenitrile
CID 82115822
(2S)-2-(3,4-dichlorophenyl)-3-oxobutanenitrile
CID 86325553
2-cyano-2-(3-ethyl-4-methoxyphenyl)acetic acid
CID 82114135
2-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]pentanenitrile
CID 79412082
3-cyclopentyl-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
CID 43334430
1-(3-bromo-4-methoxyphenyl)-2-methylprop-2-en-1-ol
CID 79190451

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-3-oxobutanenitrile?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-3-oxobutanenitrile (CID 44519211) is 2-(3-bromo-4-methoxyphenyl)-3-oxobutanenitrile.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-3-oxobutanenitrile?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-3-oxobutanenitrile is COc1ccc(C(C#N)C(C)=O)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-3-oxobutanenitrile?
The InChIKey is AZIBYMAJPAEHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-7(14)9(6-13)8-3-4-11(15-2)10(12)5-8/h3-5,9H,1-2H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-3-oxobutanenitrile?
2-(3-bromo-4-methoxyphenyl)-3-oxobutanenitrile has a molecular weight of 268.11 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-3-oxobutanenitrile is sourced from PubChem (CID 44519211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).