4-bromo-3-hydroxy-2,5-dimethylbenzoic acid

C9H9BrO3 — CID 84802761

IUPAC4-bromo-3-hydroxy-2,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)c(C)c(O)c1Br
InChIInChI=1S/C9H9BrO3/c1-4-3-6(9(12)13)5(2)8(11)7(4)10/h3,11H,1-2H3,(H,12,13)
InChIKeyQVVJJPHIBPTSRQ-UHFFFAOYSA-N
MW245.07 g/mol
LogP2.47
Rot. Bonds1

About 4-bromo-3-hydroxy-2,5-dimethylbenzoic acid

4-bromo-3-hydroxy-2,5-dimethylbenzoic acid (PubChem CID 84802761) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is 4-bromo-3-hydroxy-2,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-hydroxy-2,5-dimethylbenzoic acid
PubChem CID84802761
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Name4-bromo-3-hydroxy-2,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)c(C)c(O)c1Br
InChIInChI=1S/C9H9BrO3/c1-4-3-6(9(12)13)5(2)8(11)7(4)10/h3,11H,1-2H3,(H,12,13)
InChIKeyQVVJJPHIBPTSRQ-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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Related Compounds

1-(4-bromo-3-hydroxy-2,5-dimethylphenyl)ethanone
CID 84801902
3,4-dihydroxy-2,5-dimethylbenzoic acid
CID 18992107
3-bromo-2,4-dihydroxy-5-methylbenzoic acid
CID 84803245
3-hydroxy-2,5-dimethylterephthalic acid
CID 169085386
4-bromo-3-hydroxy-5-methyl-2-nitrobenzoic acid
CID 90039244
2-bromo-5-hydroxy-3-methylbenzoic acid
CID 66726623
4-bromo-2,5-dimethyl-3-nitrobenzoic acid
CID 89052695
2,5-dibromo-3-methylbenzoic acid
CID 11850381
3-bromo-2-hydroxy-4-methoxy-5-methylbenzoic acid
CID 84806657
2,6-dibromo-3,5-dimethylphenol
CID 10660357
5-amino-3-hydroxy-2,4-dimethylbenzoic acid
CID 105439220
5-amino-2-bromo-3,6-dimethylphenol
CID 84784556

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-hydroxy-2,5-dimethylbenzoic acid?
The IUPAC name of 4-bromo-3-hydroxy-2,5-dimethylbenzoic acid (CID 84802761) is 4-bromo-3-hydroxy-2,5-dimethylbenzoic acid.
What is the SMILES notation for 4-bromo-3-hydroxy-2,5-dimethylbenzoic acid?
The canonical SMILES for 4-bromo-3-hydroxy-2,5-dimethylbenzoic acid is Cc1cc(C(=O)O)c(C)c(O)c1Br.
What is the InChIKey of 4-bromo-3-hydroxy-2,5-dimethylbenzoic acid?
The InChIKey is QVVJJPHIBPTSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3/c1-4-3-6(9(12)13)5(2)8(11)7(4)10/h3,11H,1-2H3,(H,12,13).
What are the key properties of 4-bromo-3-hydroxy-2,5-dimethylbenzoic acid?
4-bromo-3-hydroxy-2,5-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 4-bromo-3-hydroxy-2,5-dimethylbenzoic acid is sourced from PubChem (CID 84802761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).