2-(4-bromo-3,5-dimethoxyphenyl)propanenitrile

C11H12BrNO2 — CID 84808824

IUPAC2-(4-bromo-3,5-dimethoxyphenyl)propanenitrile
SMILESCOc1cc(C(C)C#N)cc(OC)c1Br
InChIInChI=1S/C11H12BrNO2/c1-7(6-13)8-4-9(14-2)11(12)10(5-8)15-3/h4-5,7H,1-3H3
InChIKeyUDDRLCGMAMIVND-UHFFFAOYSA-N
MW270.13 g/mol
LogP3.09
Rot. Bonds3

About 2-(4-bromo-3,5-dimethoxyphenyl)propanenitrile

2-(4-bromo-3,5-dimethoxyphenyl)propanenitrile (PubChem CID 84808824) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethoxyphenyl)propanenitrile.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethoxyphenyl)propanenitrile
PubChem CID84808824
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name2-(4-bromo-3,5-dimethoxyphenyl)propanenitrile
SMILESCOc1cc(C(C)C#N)cc(OC)c1Br
InChIInChI=1S/C11H12BrNO2/c1-7(6-13)8-4-9(14-2)11(12)10(5-8)15-3/h4-5,7H,1-3H3
InChIKeyUDDRLCGMAMIVND-UHFFFAOYSA-N
XLogP3.09
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-3,5-dimethoxyphenyl)ethanol
CID 58223484
(3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propanenitrile
CID 171259907
2-(5-bromo-2-hydroxy-3-methoxyphenyl)propanenitrile
CID 131433064
4-bromo-3,5-dimethoxyphenol
CID 14339099
2-(3-bromo-2-hydroxy-4-methoxyphenyl)propanenitrile
CID 84805082
2-[3-(1-cyanoethyl)-5-methylphenyl]propanenitrile
CID 89362177
(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171240430
2-(3-chloro-4-methoxy-5-methylphenyl)propanenitrile
CID 84781012
(2S)-2-amino-2-(4-bromo-3,5-dimethoxyphenyl)ethanol
CID 66515834
2-(3-chloro-5-fluoro-4-methoxyphenyl)propanenitrile
CID 130135021
2-(2,5-difluoro-4-methoxyphenyl)propanenitrile
CID 83699160
(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171240418

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethoxyphenyl)propanenitrile?
The IUPAC name of 2-(4-bromo-3,5-dimethoxyphenyl)propanenitrile (CID 84808824) is 2-(4-bromo-3,5-dimethoxyphenyl)propanenitrile.
What is the SMILES notation for 2-(4-bromo-3,5-dimethoxyphenyl)propanenitrile?
The canonical SMILES for 2-(4-bromo-3,5-dimethoxyphenyl)propanenitrile is COc1cc(C(C)C#N)cc(OC)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethoxyphenyl)propanenitrile?
The InChIKey is UDDRLCGMAMIVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-7(6-13)8-4-9(14-2)11(12)10(5-8)15-3/h4-5,7H,1-3H3.
What are the key properties of 2-(4-bromo-3,5-dimethoxyphenyl)propanenitrile?
2-(4-bromo-3,5-dimethoxyphenyl)propanenitrile has a molecular weight of 270.13 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethoxyphenyl)propanenitrile is sourced from PubChem (CID 84808824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).