2-amino-5-bromo-4-(hydroxymethyl)benzoic acid

C8H8BrNO3 — CID 142181531

IUPAC2-amino-5-bromo-4-(hydroxymethyl)benzoic acid
SMILESNc1cc(CO)c(Br)cc1C(=O)O
InChIInChI=1S/C8H8BrNO3/c9-6-2-5(8(12)13)7(10)1-4(6)3-11/h1-2,11H,3,10H2,(H,12,13)
InChIKeyHRCIJHINSIHFBN-UHFFFAOYSA-N
MW246.06 g/mol
LogP1.22
Rot. Bonds2

About 2-amino-5-bromo-4-(hydroxymethyl)benzoic acid

2-amino-5-bromo-4-(hydroxymethyl)benzoic acid (PubChem CID 142181531) has the molecular formula C8H8BrNO3 and a molecular weight of 246.06 g/mol. Its IUPAC name is 2-amino-5-bromo-4-(hydroxymethyl)benzoic acid.

Molecular Properties

Compound Name2-amino-5-bromo-4-(hydroxymethyl)benzoic acid
PubChem CID142181531
Molecular FormulaC8H8BrNO3
Molecular Weight246.06 g/mol
Exact Mass244.97
IUPAC Name2-amino-5-bromo-4-(hydroxymethyl)benzoic acid
SMILESNc1cc(CO)c(Br)cc1C(=O)O
InChIInChI=1S/C8H8BrNO3/c9-6-2-5(8(12)13)7(10)1-4(6)3-11/h1-2,11H,3,10H2,(H,12,13)
InChIKeyHRCIJHINSIHFBN-UHFFFAOYSA-N
XLogP1.22
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.06
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-5-bromo-4-(hydroxymethyl)benzoic 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

lithium;alumane;2-amino-5-bromo-4-chlorobenzoic acid;(2-amino-5-bromo-4-chlorophenyl)methanol;hydride
CID 158252681
2-amino-5-bromo-4-fluorobenzoic acid;hydrochloride
CID 146196960
4-bromo-5-ethylphthalic acid
CID 91027917
2-amino-5-bromo-4-fluorobenzamide;2-amino-5-bromo-4-fluorobenzoic acid
CID 158167463
(2-amino-4,5-dibromophenyl)methanol
CID 90154017
2-amino-4-bromo-5-chlorobenzoic acid;oxocopper
CID 159753052
5-bromo-4-ethyl-2-fluorobenzoic acid
CID 58909932
5-bromo-4-(carboxymethyl)-2-methoxybenzoic acid
CID 67529429
2-amino-4,5-diiodobenzoic acid
CID 20534143
2-amino-5-[(2-bromophenyl)methylamino]benzoic acid
CID 61413975
4-amino-2-bromo-5-sulfanylbenzoic acid
CID 91874793
2-bromo-5-(hydroxymethyl)benzoic acid
CID 58334636

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-4-(hydroxymethyl)benzoic acid?
The IUPAC name of 2-amino-5-bromo-4-(hydroxymethyl)benzoic acid (CID 142181531) is 2-amino-5-bromo-4-(hydroxymethyl)benzoic acid.
What is the SMILES notation for 2-amino-5-bromo-4-(hydroxymethyl)benzoic acid?
The canonical SMILES for 2-amino-5-bromo-4-(hydroxymethyl)benzoic acid is Nc1cc(CO)c(Br)cc1C(=O)O.
What is the InChIKey of 2-amino-5-bromo-4-(hydroxymethyl)benzoic acid?
The InChIKey is HRCIJHINSIHFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO3/c9-6-2-5(8(12)13)7(10)1-4(6)3-11/h1-2,11H,3,10H2,(H,12,13).
What are the key properties of 2-amino-5-bromo-4-(hydroxymethyl)benzoic acid?
2-amino-5-bromo-4-(hydroxymethyl)benzoic acid has a molecular weight of 246.06 g/mol, XLogP of 1.22, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-4-(hydroxymethyl)benzoic acid is sourced from PubChem (CID 142181531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).