6-amino-3-bromo-2-methylbenzoic acid

C8H8BrNO2 — CID 15885809

IUPAC6-amino-3-bromo-2-methylbenzoic acid
SMILESCc1c(Br)ccc(N)c1C(=O)O
InChIInChI=1S/C8H8BrNO2/c1-4-5(9)2-3-6(10)7(4)8(11)12/h2-3H,10H2,1H3,(H,11,12)
InChIKeyDWECHCGAIYTKSL-UHFFFAOYSA-N
MW230.06 g/mol
LogP2.04
Rot. Bonds1

About 6-amino-3-bromo-2-methylbenzoic acid

6-amino-3-bromo-2-methylbenzoic acid (PubChem CID 15885809) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is 6-amino-3-bromo-2-methylbenzoic acid.

Molecular Properties

Compound Name6-amino-3-bromo-2-methylbenzoic acid
PubChem CID15885809
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Name6-amino-3-bromo-2-methylbenzoic acid
SMILESCc1c(Br)ccc(N)c1C(=O)O
InChIInChI=1S/C8H8BrNO2/c1-4-5(9)2-3-6(10)7(4)8(11)12/h2-3H,10H2,1H3,(H,11,12)
InChIKeyDWECHCGAIYTKSL-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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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-bromo-2-methylbenzoic acid?
The IUPAC name of 6-amino-3-bromo-2-methylbenzoic acid (CID 15885809) is 6-amino-3-bromo-2-methylbenzoic acid.
What is the SMILES notation for 6-amino-3-bromo-2-methylbenzoic acid?
The canonical SMILES for 6-amino-3-bromo-2-methylbenzoic acid is Cc1c(Br)ccc(N)c1C(=O)O.
What is the InChIKey of 6-amino-3-bromo-2-methylbenzoic acid?
The InChIKey is DWECHCGAIYTKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2/c1-4-5(9)2-3-6(10)7(4)8(11)12/h2-3H,10H2,1H3,(H,11,12).
What are the key properties of 6-amino-3-bromo-2-methylbenzoic acid?
6-amino-3-bromo-2-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 6-amino-3-bromo-2-methylbenzoic acid is sourced from PubChem (CID 15885809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).