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

C9H9BrO3 — CID 5091490

IUPAC2-bromo-3-hydroxy-4,6-dimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)c(Br)c1O
InChIInChI=1S/C9H9BrO3/c1-4-3-5(2)8(11)7(10)6(4)9(12)13/h3,11H,1-2H3,(H,12,13)
InChIKeyUJURUKHDVMRIPH-UHFFFAOYSA-N
MW245.07 g/mol
LogP2.47
Rot. Bonds1

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

2-bromo-3-hydroxy-4,6-dimethylbenzoic acid (PubChem CID 5091490) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is 2-bromo-3-hydroxy-4,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-bromo-3-hydroxy-4,6-dimethylbenzoic acid
PubChem CID5091490
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Name2-bromo-3-hydroxy-4,6-dimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)c(Br)c1O
InChIInChI=1S/C9H9BrO3/c1-4-3-5(2)8(11)7(10)6(4)9(12)13/h3,11H,1-2H3,(H,12,13)
InChIKeyUJURUKHDVMRIPH-UHFFFAOYSA-N
XLogP2.47
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-hydroxy-4,6-dimethylbenzoic acid?
The IUPAC name of 2-bromo-3-hydroxy-4,6-dimethylbenzoic acid (CID 5091490) is 2-bromo-3-hydroxy-4,6-dimethylbenzoic acid.
What is the SMILES notation for 2-bromo-3-hydroxy-4,6-dimethylbenzoic acid?
The canonical SMILES for 2-bromo-3-hydroxy-4,6-dimethylbenzoic acid is Cc1cc(C)c(C(=O)O)c(Br)c1O.
What is the InChIKey of 2-bromo-3-hydroxy-4,6-dimethylbenzoic acid?
The InChIKey is UJURUKHDVMRIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3/c1-4-3-5(2)8(11)7(10)6(4)9(12)13/h3,11H,1-2H3,(H,12,13).
What are the key properties of 2-bromo-3-hydroxy-4,6-dimethylbenzoic acid?
2-bromo-3-hydroxy-4,6-dimethylbenzoic acid has a molecular weight of 245.07 g/mol, XLogP of 2.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-hydroxy-4,6-dimethylbenzoic acid is sourced from PubChem (CID 5091490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).