2-(2-bromo-3-hydroxy-4-methoxyphenyl)-2-hydroxyacetonitrile

C9H8BrNO3 — CID 14020190

IUPAC2-(2-bromo-3-hydroxy-4-methoxyphenyl)-2-hydroxyacetonitrile
SMILESCOc1ccc(C(O)C#N)c(Br)c1O
InChIInChI=1S/C9H8BrNO3/c1-14-7-3-2-5(6(12)4-11)8(10)9(7)13/h2-3,6,12-13H,1H3
InChIKeyTUDSNYUNDMOJEA-UHFFFAOYSA-N
MW258.07 g/mol
LogP1.72
Rot. Bonds2

About 2-(2-bromo-3-hydroxy-4-methoxyphenyl)-2-hydroxyacetonitrile

2-(2-bromo-3-hydroxy-4-methoxyphenyl)-2-hydroxyacetonitrile (PubChem CID 14020190) has the molecular formula C9H8BrNO3 and a molecular weight of 258.07 g/mol. Its IUPAC name is 2-(2-bromo-3-hydroxy-4-methoxyphenyl)-2-hydroxyacetonitrile.

Molecular Properties

Compound Name2-(2-bromo-3-hydroxy-4-methoxyphenyl)-2-hydroxyacetonitrile
PubChem CID14020190
Molecular FormulaC9H8BrNO3
Molecular Weight258.07 g/mol
Exact Mass256.97
IUPAC Name2-(2-bromo-3-hydroxy-4-methoxyphenyl)-2-hydroxyacetonitrile
SMILESCOc1ccc(C(O)C#N)c(Br)c1O
InChIInChI=1S/C9H8BrNO3/c1-14-7-3-2-5(6(12)4-11)8(10)9(7)13/h2-3,6,12-13H,1H3
InChIKeyTUDSNYUNDMOJEA-UHFFFAOYSA-N
XLogP1.72
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

Analyze 2-(2-bromo-3-hydroxy-4-methoxyphenyl)-2-hydroxyacetonitrile 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-bromo-3-(1-hydroxypropyl)-6-methoxyphenol
CID 83951172
2-(3-bromo-2-hydroxy-4-methoxyphenyl)propanenitrile
CID 84805082
3-(5-bromo-2-methoxyphenyl)-3-hydroxy-2-methylpropanenitrile
CID 79129107
2-[cyano(hydroxy)methyl]-6-methoxybenzoic acid
CID 86062059
2-bromo-3-chloro-6-methoxyphenol
CID 84700321
1-(5-bromo-2-methoxyphenyl)-2,2-dichloroethanol
CID 164892127
2-(4,5-dimethoxy-2-nitrophenyl)-2-hydroxyacetonitrile
CID 171371576
2-(5-bromo-2-hydroxy-3-methoxyphenyl)propanenitrile
CID 131433064
2-(hydroxymethyl)-6-methoxy-3-propan-2-ylphenol
CID 84666960
(3R)-3-amino-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)propanenitrile
CID 131471017
2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetonitrile;methyl 2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetate
CID 161338624
2-bromo-6-methoxy-3-[(Z)-2-methoxyethenyl]phenol
CID 125485258

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-hydroxy-4-methoxyphenyl)-2-hydroxyacetonitrile?
The IUPAC name of 2-(2-bromo-3-hydroxy-4-methoxyphenyl)-2-hydroxyacetonitrile (CID 14020190) is 2-(2-bromo-3-hydroxy-4-methoxyphenyl)-2-hydroxyacetonitrile.
What is the SMILES notation for 2-(2-bromo-3-hydroxy-4-methoxyphenyl)-2-hydroxyacetonitrile?
The canonical SMILES for 2-(2-bromo-3-hydroxy-4-methoxyphenyl)-2-hydroxyacetonitrile is COc1ccc(C(O)C#N)c(Br)c1O.
What is the InChIKey of 2-(2-bromo-3-hydroxy-4-methoxyphenyl)-2-hydroxyacetonitrile?
The InChIKey is TUDSNYUNDMOJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO3/c1-14-7-3-2-5(6(12)4-11)8(10)9(7)13/h2-3,6,12-13H,1H3.
What are the key properties of 2-(2-bromo-3-hydroxy-4-methoxyphenyl)-2-hydroxyacetonitrile?
2-(2-bromo-3-hydroxy-4-methoxyphenyl)-2-hydroxyacetonitrile has a molecular weight of 258.07 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-hydroxy-4-methoxyphenyl)-2-hydroxyacetonitrile is sourced from PubChem (CID 14020190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).