3-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile

C12H12BrNO2 — CID 116919326

IUPAC3-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile
SMILESCOc1ccc(C(=O)C(C)(C)C#N)cc1Br
InChIInChI=1S/C12H12BrNO2/c1-12(2,7-14)11(15)8-4-5-10(16-3)9(13)6-8/h4-6H,1-3H3
InChIKeyDYJVWJWABJCSLY-UHFFFAOYSA-N
MW282.14 g/mol
LogP3.19
Rot. Bonds3

About 3-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile

3-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile (PubChem CID 116919326) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile
PubChem CID116919326
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name3-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile
SMILESCOc1ccc(C(=O)C(C)(C)C#N)cc1Br
InChIInChI=1S/C12H12BrNO2/c1-12(2,7-14)11(15)8-4-5-10(16-3)9(13)6-8/h4-6H,1-3H3
InChIKeyDYJVWJWABJCSLY-UHFFFAOYSA-N
XLogP3.19
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile
CID 116919316
2-(3-bromo-4-methoxyphenyl)-2-oxoacetamide
CID 116924423
1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970106
2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]propanedinitrile
CID 82124504
2-(3-bromo-4-methoxybenzoyl)butanenitrile
CID 61034193
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
3-bromo-4-(3-bromo-4-methoxybenzoyl)oxybenzoic acid
CID 54854455
(2-bromo-4-tert-butylphenyl) 3-bromo-4-methoxybenzoate
CID 3357390
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875986
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
3-(2-methoxy-4,5-dimethylphenyl)-2,2-dimethyl-3-oxopropanenitrile
CID 116919330
(3-bromo-4-methoxyphenyl)-(3-methoxyphenyl)methanone
CID 43161767

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile (CID 116919326) is 3-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile is COc1ccc(C(=O)C(C)(C)C#N)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile?
The InChIKey is DYJVWJWABJCSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-12(2,7-14)11(15)8-4-5-10(16-3)9(13)6-8/h4-6H,1-3H3.
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile?
3-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile has a molecular weight of 282.14 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile is sourced from PubChem (CID 116919326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).