5-bromo-2-cyano-4-hydroxybenzoic acid

C8H4BrNO3 — CID 121227775

IUPAC5-bromo-2-cyano-4-hydroxybenzoic acid
SMILESN#Cc1cc(O)c(Br)cc1C(=O)O
InChIInChI=1S/C8H4BrNO3/c9-6-2-5(8(12)13)4(3-10)1-7(6)11/h1-2,11H,(H,12,13)
InChIKeyJKMNJTLOGSBHBA-UHFFFAOYSA-N
MW242.03 g/mol
LogP1.72
Rot. Bonds1

About 5-bromo-2-cyano-4-hydroxybenzoic acid

5-bromo-2-cyano-4-hydroxybenzoic acid (PubChem CID 121227775) has the molecular formula C8H4BrNO3 and a molecular weight of 242.03 g/mol. Its IUPAC name is 5-bromo-2-cyano-4-hydroxybenzoic acid.

Molecular Properties

Compound Name5-bromo-2-cyano-4-hydroxybenzoic acid
PubChem CID121227775
Molecular FormulaC8H4BrNO3
Molecular Weight242.03 g/mol
Exact Mass240.94
IUPAC Name5-bromo-2-cyano-4-hydroxybenzoic acid
SMILESN#Cc1cc(O)c(Br)cc1C(=O)O
InChIInChI=1S/C8H4BrNO3/c9-6-2-5(8(12)13)4(3-10)1-7(6)11/h1-2,11H,(H,12,13)
InChIKeyJKMNJTLOGSBHBA-UHFFFAOYSA-N
XLogP1.72
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.03
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-bromo-2-cyano-4-hydroxybenzoic acid 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-acetyl-4-bromo-5-hydroxybenzonitrile
CID 171003376
2,4-dibromo-5-hydroxybenzonitrile
CID 131338627
4-bromo-5-hydroxy-2-methylbenzonitrile
CID 131314645
2-acetyl-4,5-dibromobenzonitrile
CID 171007294
5-bromo-4-hydroxy-2-nitrosobenzoic acid
CID 143307568
5-bromo-2-fluoro-4-hydroxybenzonitrile
CID 90427411
5-bromo-4-cyano-2-hydroxy-3-methylbenzoic acid
CID 118468259
2-bromo-5-cyano-4-ethylbenzoic acid
CID 119006818
3-bromo-2-cyano-5-hydroxybenzoic acid
CID 121227769
5-(bromomethyl)-4-chloro-2-cyanobenzoic acid
CID 130868493
5-amino-4-chloro-2-cyanobenzoic acid
CID 171018667
5-amino-2-cyano-4-fluorobenzoic acid
CID 21266837

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-cyano-4-hydroxybenzoic acid?
The IUPAC name of 5-bromo-2-cyano-4-hydroxybenzoic acid (CID 121227775) is 5-bromo-2-cyano-4-hydroxybenzoic acid.
What is the SMILES notation for 5-bromo-2-cyano-4-hydroxybenzoic acid?
The canonical SMILES for 5-bromo-2-cyano-4-hydroxybenzoic acid is N#Cc1cc(O)c(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-cyano-4-hydroxybenzoic acid?
The InChIKey is JKMNJTLOGSBHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrNO3/c9-6-2-5(8(12)13)4(3-10)1-7(6)11/h1-2,11H,(H,12,13).
What are the key properties of 5-bromo-2-cyano-4-hydroxybenzoic acid?
5-bromo-2-cyano-4-hydroxybenzoic acid has a molecular weight of 242.03 g/mol, XLogP of 1.72, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-cyano-4-hydroxybenzoic acid is sourced from PubChem (CID 121227775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).