3-amino-2-bromo-4-hydroxybenzoic acid

C7H6BrNO3 — CID 84695246

IUPAC3-amino-2-bromo-4-hydroxybenzoic acid
SMILESNc1c(O)ccc(C(=O)O)c1Br
InChIInChI=1S/C7H6BrNO3/c8-5-3(7(11)12)1-2-4(10)6(5)9/h1-2,10H,9H2,(H,11,12)
InChIKeyKNRAUGIGUORJBV-UHFFFAOYSA-N
MW232.03 g/mol
LogP1.44
Rot. Bonds1

About 3-amino-2-bromo-4-hydroxybenzoic acid

3-amino-2-bromo-4-hydroxybenzoic acid (PubChem CID 84695246) has the molecular formula C7H6BrNO3 and a molecular weight of 232.03 g/mol. Its IUPAC name is 3-amino-2-bromo-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-amino-2-bromo-4-hydroxybenzoic acid
PubChem CID84695246
Molecular FormulaC7H6BrNO3
Molecular Weight232.03 g/mol
Exact Mass230.95
IUPAC Name3-amino-2-bromo-4-hydroxybenzoic acid
SMILESNc1c(O)ccc(C(=O)O)c1Br
InChIInChI=1S/C7H6BrNO3/c8-5-3(7(11)12)1-2-4(10)6(5)9/h1-2,10H,9H2,(H,11,12)
InChIKeyKNRAUGIGUORJBV-UHFFFAOYSA-N
XLogP1.44
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.03
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-2-bromo-4-hydroxyphenyl)ethanone
CID 171016977
3-amino-2-fluoro-4-hydroxybenzoic acid
CID 84653967
3-bromo-2,4-dihydroxybenzoic acid
CID 90007527
2,4-dibromo-3-hydroxybenzoic acid
CID 14851210
2-bromo-3,4-difluorobenzoic acid
CID 22621204
2,3-diamino-4-hydroxybenzamide
CID 70024037
4,5,8-trihydroxynaphthalene-1-carboxylic acid
CID 139775362
2-bromo-3,4-dimethylbenzoic acid
CID 20520739
4-amino-2-hydroxybenzoic acid;dihydrochloride
CID 140557780
2-aminobenzoic acid;2-aminophenol
CID 23062986
2-amino-4-bromo-3-fluorobenzoic acid;ethane
CID 170732130
2-hydroxybenzoic acid;praseodymium
CID 87786006

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-bromo-4-hydroxybenzoic acid?
The IUPAC name of 3-amino-2-bromo-4-hydroxybenzoic acid (CID 84695246) is 3-amino-2-bromo-4-hydroxybenzoic acid.
What is the SMILES notation for 3-amino-2-bromo-4-hydroxybenzoic acid?
The canonical SMILES for 3-amino-2-bromo-4-hydroxybenzoic acid is Nc1c(O)ccc(C(=O)O)c1Br.
What is the InChIKey of 3-amino-2-bromo-4-hydroxybenzoic acid?
The InChIKey is KNRAUGIGUORJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO3/c8-5-3(7(11)12)1-2-4(10)6(5)9/h1-2,10H,9H2,(H,11,12).
What are the key properties of 3-amino-2-bromo-4-hydroxybenzoic acid?
3-amino-2-bromo-4-hydroxybenzoic acid has a molecular weight of 232.03 g/mol, XLogP of 1.44, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-bromo-4-hydroxybenzoic acid is sourced from PubChem (CID 84695246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).