2,6-diamino-4-bromo-3-methylbenzoic acid

C8H9BrN2O2 — CID 150589706

IUPAC2,6-diamino-4-bromo-3-methylbenzoic acid
SMILESCc1c(Br)cc(N)c(C(=O)O)c1N
InChIInChI=1S/C8H9BrN2O2/c1-3-4(9)2-5(10)6(7(3)11)8(12)13/h2H,10-11H2,1H3,(H,12,13)
InChIKeyIPPKPJKOLDCSTJ-UHFFFAOYSA-N
MW245.08 g/mol
LogP1.62
Rot. Bonds1

About 2,6-diamino-4-bromo-3-methylbenzoic acid

2,6-diamino-4-bromo-3-methylbenzoic acid (PubChem CID 150589706) has the molecular formula C8H9BrN2O2 and a molecular weight of 245.08 g/mol. Its IUPAC name is 2,6-diamino-4-bromo-3-methylbenzoic acid.

Molecular Properties

Compound Name2,6-diamino-4-bromo-3-methylbenzoic acid
PubChem CID150589706
Molecular FormulaC8H9BrN2O2
Molecular Weight245.08 g/mol
Exact Mass243.98
IUPAC Name2,6-diamino-4-bromo-3-methylbenzoic acid
SMILESCc1c(Br)cc(N)c(C(=O)O)c1N
InChIInChI=1S/C8H9BrN2O2/c1-3-4(9)2-5(10)6(7(3)11)8(12)13/h2H,10-11H2,1H3,(H,12,13)
InChIKeyIPPKPJKOLDCSTJ-UHFFFAOYSA-N
XLogP1.62
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.08
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-4-bromo-3-methylbenzoic acid?
The IUPAC name of 2,6-diamino-4-bromo-3-methylbenzoic acid (CID 150589706) is 2,6-diamino-4-bromo-3-methylbenzoic acid.
What is the SMILES notation for 2,6-diamino-4-bromo-3-methylbenzoic acid?
The canonical SMILES for 2,6-diamino-4-bromo-3-methylbenzoic acid is Cc1c(Br)cc(N)c(C(=O)O)c1N.
What is the InChIKey of 2,6-diamino-4-bromo-3-methylbenzoic acid?
The InChIKey is IPPKPJKOLDCSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2/c1-3-4(9)2-5(10)6(7(3)11)8(12)13/h2H,10-11H2,1H3,(H,12,13).
What are the key properties of 2,6-diamino-4-bromo-3-methylbenzoic acid?
2,6-diamino-4-bromo-3-methylbenzoic acid has a molecular weight of 245.08 g/mol, XLogP of 1.62, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-4-bromo-3-methylbenzoic acid is sourced from PubChem (CID 150589706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).