5-bromo-1-hydroxy-3-methylnaphthalene-2-carboxylic acid

C12H9BrO3 — CID 123762849

IUPAC5-bromo-1-hydroxy-3-methylnaphthalene-2-carboxylic acid
SMILESCc1cc2c(Br)cccc2c(O)c1C(=O)O
InChIInChI=1S/C12H9BrO3/c1-6-5-8-7(3-2-4-9(8)13)11(14)10(6)12(15)16/h2-5,14H,1H3,(H,15,16)
InChIKeyIEPVTLKPTOZOGT-UHFFFAOYSA-N
MW281.10 g/mol
LogP3.31
Rot. Bonds1

About 5-bromo-1-hydroxy-3-methylnaphthalene-2-carboxylic acid

5-bromo-1-hydroxy-3-methylnaphthalene-2-carboxylic acid (PubChem CID 123762849) has the molecular formula C12H9BrO3 and a molecular weight of 281.10 g/mol. Its IUPAC name is 5-bromo-1-hydroxy-3-methylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-hydroxy-3-methylnaphthalene-2-carboxylic acid
PubChem CID123762849
Molecular FormulaC12H9BrO3
Molecular Weight281.10 g/mol
Exact Mass279.97
IUPAC Name5-bromo-1-hydroxy-3-methylnaphthalene-2-carboxylic acid
SMILESCc1cc2c(Br)cccc2c(O)c1C(=O)O
InChIInChI=1S/C12H9BrO3/c1-6-5-8-7(3-2-4-9(8)13)11(14)10(6)12(15)16/h2-5,14H,1H3,(H,15,16)
InChIKeyIEPVTLKPTOZOGT-UHFFFAOYSA-N
XLogP3.31
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.10
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-dimethylnaphthalene-1-carboxylic acid
CID 100912182
2-bromo-6-(4-chloro-2,6-dimethylphenoxy)benzoic acid
CID 114888598
4-bromooxy-2-hydroxy-3,6-dimethylbenzoic acid
CID 177152774
2,3,4-trihydroxy-8-methylnaphthalene-1-carboxylic acid
CID 130295390
2-bromo-6-(methylamino)benzoic acid
CID 114887837
8-bromo-4-methyl-2-oxo-1H-quinoline-3-carboxylic acid
CID 84642958
1-hydroxy-3-(2-methylphenyl)naphthalene-2-carboxylic acid
CID 67376724
3-amino-1,4-dihydroxynaphthalene-2-carboxylic acid
CID 101198518
3-hydroxy-2,5-dimethylterephthalic acid
CID 169085386
1-bromo-4,5-dimethylnaphthalene-2,3-dicarboxylic acid
CID 174899513
8-bromo-1,3-dimethyl-2-oxoquinoline-4-carboxylic acid
CID 165474870
3-bromo-2-hydroxybenzoic acid
CID 520927

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-hydroxy-3-methylnaphthalene-2-carboxylic acid?
The IUPAC name of 5-bromo-1-hydroxy-3-methylnaphthalene-2-carboxylic acid (CID 123762849) is 5-bromo-1-hydroxy-3-methylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 5-bromo-1-hydroxy-3-methylnaphthalene-2-carboxylic acid?
The canonical SMILES for 5-bromo-1-hydroxy-3-methylnaphthalene-2-carboxylic acid is Cc1cc2c(Br)cccc2c(O)c1C(=O)O.
What is the InChIKey of 5-bromo-1-hydroxy-3-methylnaphthalene-2-carboxylic acid?
The InChIKey is IEPVTLKPTOZOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO3/c1-6-5-8-7(3-2-4-9(8)13)11(14)10(6)12(15)16/h2-5,14H,1H3,(H,15,16).
What are the key properties of 5-bromo-1-hydroxy-3-methylnaphthalene-2-carboxylic acid?
5-bromo-1-hydroxy-3-methylnaphthalene-2-carboxylic acid has a molecular weight of 281.10 g/mol, XLogP of 3.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-hydroxy-3-methylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 123762849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).