3-amino-4-bromo-5-methylbenzoic acid

C8H8BrNO2 — CID 84693225

IUPAC3-amino-4-bromo-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(N)c1Br
InChIInChI=1S/C8H8BrNO2/c1-4-2-5(8(11)12)3-6(10)7(4)9/h2-3H,10H2,1H3,(H,11,12)
InChIKeyBTZGSSXKHIOARU-UHFFFAOYSA-N
MW230.06 g/mol
LogP2.04
Rot. Bonds1

About 3-amino-4-bromo-5-methylbenzoic acid

3-amino-4-bromo-5-methylbenzoic acid (PubChem CID 84693225) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is 3-amino-4-bromo-5-methylbenzoic acid.

Molecular Properties

Compound Name3-amino-4-bromo-5-methylbenzoic acid
PubChem CID84693225
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Name3-amino-4-bromo-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(N)c1Br
InChIInChI=1S/C8H8BrNO2/c1-4-2-5(8(11)12)3-6(10)7(4)9/h2-3H,10H2,1H3,(H,11,12)
InChIKeyBTZGSSXKHIOARU-UHFFFAOYSA-N
XLogP2.04
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.06
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid
CID 139991127
3-amino-5-bromo-4-tert-butylbenzoic acid
CID 11959016
4-amino-3-hydroxybenzoic acid;4-amino-3-methylbenzoic acid
CID 70365810
sodium;3-amino-4-methylbenzoic acid;3,4-dimethylbenzoic acid;hydroxide
CID 161106922
2-amino-3-bromo-4,6-dimethylbenzoic acid
CID 139311002
3-amino-5-bromo-4-fluorobenzoic acid
CID 74891884
4-(4-amino-3-methylphenyl)benzoic acid
CID 23005198
4-amino-3-bromo-1-methylindole-6-carboxylic acid
CID 84712282
3-bromo-4-(carbamothioylamino)-5-methylbenzoic acid
CID 169357062
4-(4-bromo-3,5-dimethylphenoxy)-3,5-difluorobenzoic acid
CID 107722947
4-bromo-3-(2-hydroxyethylsulfamoyl)-5-methylbenzoic acid
CID 114361339
4-bromo-3-(3-hydroxybutylsulfamoyl)-5-methylbenzoic acid
CID 114362541

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-5-methylbenzoic acid?
The IUPAC name of 3-amino-4-bromo-5-methylbenzoic acid (CID 84693225) is 3-amino-4-bromo-5-methylbenzoic acid.
What is the SMILES notation for 3-amino-4-bromo-5-methylbenzoic acid?
The canonical SMILES for 3-amino-4-bromo-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(N)c1Br.
What is the InChIKey of 3-amino-4-bromo-5-methylbenzoic acid?
The InChIKey is BTZGSSXKHIOARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2/c1-4-2-5(8(11)12)3-6(10)7(4)9/h2-3H,10H2,1H3,(H,11,12).
What are the key properties of 3-amino-4-bromo-5-methylbenzoic acid?
3-amino-4-bromo-5-methylbenzoic acid has a molecular weight of 230.06 g/mol, XLogP of 2.04, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-5-methylbenzoic acid is sourced from PubChem (CID 84693225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).