2-(5-bromo-2-hydroxy-3-methoxyphenyl)propanenitrile

C10H10BrNO2 — CID 131433064

IUPAC2-(5-bromo-2-hydroxy-3-methoxyphenyl)propanenitrile
SMILESCOc1cc(Br)cc(C(C)C#N)c1O
InChIInChI=1S/C10H10BrNO2/c1-6(5-12)8-3-7(11)4-9(14-2)10(8)13/h3-4,6,13H,1-2H3
InChIKeyHERIKZGUTNRTFF-UHFFFAOYSA-N
MW256.10 g/mol
LogP2.79
Rot. Bonds2

About 2-(5-bromo-2-hydroxy-3-methoxyphenyl)propanenitrile

2-(5-bromo-2-hydroxy-3-methoxyphenyl)propanenitrile (PubChem CID 131433064) has the molecular formula C10H10BrNO2 and a molecular weight of 256.10 g/mol. Its IUPAC name is 2-(5-bromo-2-hydroxy-3-methoxyphenyl)propanenitrile.

Molecular Properties

Compound Name2-(5-bromo-2-hydroxy-3-methoxyphenyl)propanenitrile
PubChem CID131433064
Molecular FormulaC10H10BrNO2
Molecular Weight256.10 g/mol
Exact Mass254.99
IUPAC Name2-(5-bromo-2-hydroxy-3-methoxyphenyl)propanenitrile
SMILESCOc1cc(Br)cc(C(C)C#N)c1O
InChIInChI=1S/C10H10BrNO2/c1-6(5-12)8-3-7(11)4-9(14-2)10(8)13/h3-4,6,13H,1-2H3
InChIKeyHERIKZGUTNRTFF-UHFFFAOYSA-N
XLogP2.79
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-2-hydroxy-4-methoxyphenyl)propanenitrile
CID 84805082
2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-bromo-6-methoxyphenol
CID 131422660
4-bromo-2-methoxy-6-(2,2,2-trifluoro-1-hydroxyethyl)phenol
CID 83954646
2-[(1S)-1-amino-2-fluoroethyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171212860
4-bromo-2-[(1R)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride
CID 171212863
2-(2,5-difluoro-4-methoxyphenyl)propanenitrile
CID 83699160
2-[(1R)-1-amino-4-hydroxybutyl]-4-bromo-6-methoxyphenol
CID 171212914
2-[(1R)-1-amino-3-fluoropropyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171212888
3-(5-bromo-2-methoxyphenyl)-3-hydroxy-2-methylpropanenitrile
CID 79129107
2-(4-bromo-3,5-dimethoxyphenyl)propanenitrile
CID 84808824
2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-methoxyphenol
CID 171212873
1-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859243

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-hydroxy-3-methoxyphenyl)propanenitrile?
The IUPAC name of 2-(5-bromo-2-hydroxy-3-methoxyphenyl)propanenitrile (CID 131433064) is 2-(5-bromo-2-hydroxy-3-methoxyphenyl)propanenitrile.
What is the SMILES notation for 2-(5-bromo-2-hydroxy-3-methoxyphenyl)propanenitrile?
The canonical SMILES for 2-(5-bromo-2-hydroxy-3-methoxyphenyl)propanenitrile is COc1cc(Br)cc(C(C)C#N)c1O.
What is the InChIKey of 2-(5-bromo-2-hydroxy-3-methoxyphenyl)propanenitrile?
The InChIKey is HERIKZGUTNRTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2/c1-6(5-12)8-3-7(11)4-9(14-2)10(8)13/h3-4,6,13H,1-2H3.
What are the key properties of 2-(5-bromo-2-hydroxy-3-methoxyphenyl)propanenitrile?
2-(5-bromo-2-hydroxy-3-methoxyphenyl)propanenitrile has a molecular weight of 256.10 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-hydroxy-3-methoxyphenyl)propanenitrile is sourced from PubChem (CID 131433064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).