6-amino-2-bromo-3-methylbenzoate

C8H7BrNO2- — CID 5082966

IUPAC6-amino-2-bromo-3-methylbenzoate
SMILESCc1ccc(N)c(C(=O)[O-])c1Br
InChIInChI=1S/C8H8BrNO2/c1-4-2-3-5(10)6(7(4)9)8(11)12/h2-3H,10H2,1H3,(H,11,12)/p-1
InChIKeyDESUDZIADGQZIJ-UHFFFAOYSA-M
MW229.05 g/mol
LogP0.70
Rot. Bonds1

About 6-amino-2-bromo-3-methylbenzoate

6-amino-2-bromo-3-methylbenzoate (PubChem CID 5082966) has the molecular formula C8H7BrNO2- and a molecular weight of 229.05 g/mol. Its IUPAC name is 6-amino-2-bromo-3-methylbenzoate.

Molecular Properties

Compound Name6-amino-2-bromo-3-methylbenzoate
PubChem CID5082966
Molecular FormulaC8H7BrNO2-
Molecular Weight229.05 g/mol
Exact Mass227.97
IUPAC Name6-amino-2-bromo-3-methylbenzoate
SMILESCc1ccc(N)c(C(=O)[O-])c1Br
InChIInChI=1S/C8H8BrNO2/c1-4-2-3-5(10)6(7(4)9)8(11)12/h2-3H,10H2,1H3,(H,11,12)/p-1
InChIKeyDESUDZIADGQZIJ-UHFFFAOYSA-M
XLogP0.70
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.05
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-amino-2-bromo-3-methylbenzoate 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

ethyl 6-amino-2-bromo-3-methylbenzoate
CID 131699648
methyl 3-amino-2-bromo-6-methylbenzoate
CID 131481645
aluminum tris(2,3,6-trimethylbenzoate)
CID 22604250
2-bromo-6-hydroxy-3-methylbenzoic acid
CID 84794088
ethyl 2,6-dibromo-3-methylbenzoate
CID 131699651
6-amino-3-bromo-2-methylbenzoic acid
CID 15885809
1-(6-amino-2-chloro-3-methylphenyl)-2-bromoethanone
CID 171022483
ethyl 2-[(6-amino-2-bromo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate
CID 59314116
3-bromo-2-methoxy-4-methylaniline
CID 82613869
2-bromo-1-(2,3-diamino-6-methylphenyl)ethanone
CID 171013874
2-amino-6-bromo-3-methylbenzoic acid
CID 43629002
3-bromo-2-ethenyl-4-methylaniline
CID 154990614

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-bromo-3-methylbenzoate?
The IUPAC name of 6-amino-2-bromo-3-methylbenzoate (CID 5082966) is 6-amino-2-bromo-3-methylbenzoate.
What is the SMILES notation for 6-amino-2-bromo-3-methylbenzoate?
The canonical SMILES for 6-amino-2-bromo-3-methylbenzoate is Cc1ccc(N)c(C(=O)[O-])c1Br.
What is the InChIKey of 6-amino-2-bromo-3-methylbenzoate?
The InChIKey is DESUDZIADGQZIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8BrNO2/c1-4-2-3-5(10)6(7(4)9)8(11)12/h2-3H,10H2,1H3,(H,11,12)/p-1.
What are the key properties of 6-amino-2-bromo-3-methylbenzoate?
6-amino-2-bromo-3-methylbenzoate has a molecular weight of 229.05 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-bromo-3-methylbenzoate is sourced from PubChem (CID 5082966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).