2-amino-3-bromo-4,6-dimethylbenzoic acid

C9H10BrNO2 — CID 139311002

IUPAC2-amino-3-bromo-4,6-dimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)c(N)c1Br
InChIInChI=1S/C9H10BrNO2/c1-4-3-5(2)7(10)8(11)6(4)9(12)13/h3H,11H2,1-2H3,(H,12,13)
InChIKeyBYBJHACOXPSAHS-UHFFFAOYSA-N
MW244.09 g/mol
LogP2.35
Rot. Bonds1

About 2-amino-3-bromo-4,6-dimethylbenzoic acid

2-amino-3-bromo-4,6-dimethylbenzoic acid (PubChem CID 139311002) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is 2-amino-3-bromo-4,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-amino-3-bromo-4,6-dimethylbenzoic acid
PubChem CID139311002
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Name2-amino-3-bromo-4,6-dimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)c(N)c1Br
InChIInChI=1S/C9H10BrNO2/c1-4-3-5(2)7(10)8(11)6(4)9(12)13/h3H,11H2,1-2H3,(H,12,13)
InChIKeyBYBJHACOXPSAHS-UHFFFAOYSA-N
XLogP2.35
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 52.35
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 2-amino-3-bromo-4,6-dimethylbenzoic acid?
The IUPAC name of 2-amino-3-bromo-4,6-dimethylbenzoic acid (CID 139311002) is 2-amino-3-bromo-4,6-dimethylbenzoic acid.
What is the SMILES notation for 2-amino-3-bromo-4,6-dimethylbenzoic acid?
The canonical SMILES for 2-amino-3-bromo-4,6-dimethylbenzoic acid is Cc1cc(C)c(C(=O)O)c(N)c1Br.
What is the InChIKey of 2-amino-3-bromo-4,6-dimethylbenzoic acid?
The InChIKey is BYBJHACOXPSAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2/c1-4-3-5(2)7(10)8(11)6(4)9(12)13/h3H,11H2,1-2H3,(H,12,13).
What are the key properties of 2-amino-3-bromo-4,6-dimethylbenzoic acid?
2-amino-3-bromo-4,6-dimethylbenzoic acid has a molecular weight of 244.09 g/mol, XLogP of 2.35, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-bromo-4,6-dimethylbenzoic acid is sourced from PubChem (CID 139311002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).