8-bromo-4-hydroxy-5,6-dimethoxynaphthalene-2-carboxylic acid

C13H11BrO5 — CID 73013869

IUPAC8-bromo-4-hydroxy-5,6-dimethoxynaphthalene-2-carboxylic acid
SMILESCOc1cc(Br)c2cc(C(=O)O)cc(O)c2c1OC
InChIInChI=1S/C13H11BrO5/c1-18-10-5-8(14)7-3-6(13(16)17)4-9(15)11(7)12(10)19-2/h3-5,15H,1-2H3,(H,16,17)
InChIKeyLJFLFXIJRPLPDZ-UHFFFAOYSA-N
MW327.13 g/mol
LogP3.02
Rot. Bonds3

About 8-bromo-4-hydroxy-5,6-dimethoxynaphthalene-2-carboxylic acid

8-bromo-4-hydroxy-5,6-dimethoxynaphthalene-2-carboxylic acid (PubChem CID 73013869) has the molecular formula C13H11BrO5 and a molecular weight of 327.13 g/mol. Its IUPAC name is 8-bromo-4-hydroxy-5,6-dimethoxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name8-bromo-4-hydroxy-5,6-dimethoxynaphthalene-2-carboxylic acid
PubChem CID73013869
Molecular FormulaC13H11BrO5
Molecular Weight327.13 g/mol
Exact Mass325.98
IUPAC Name8-bromo-4-hydroxy-5,6-dimethoxynaphthalene-2-carboxylic acid
SMILESCOc1cc(Br)c2cc(C(=O)O)cc(O)c2c1OC
InChIInChI=1S/C13H11BrO5/c1-18-10-5-8(14)7-3-6(13(16)17)4-9(15)11(7)12(10)19-2/h3-5,15H,1-2H3,(H,16,17)
InChIKeyLJFLFXIJRPLPDZ-UHFFFAOYSA-N
XLogP3.02
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-hydroxy-5,6,8-trimethoxynaphthalene-2-carboxylate
CID 11358292
8-ethyl-4-hydroxy-6,7-dimethoxynaphthalene-2-carboxylic acid
CID 51031692
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
4-hydroxy-8-methoxynaphthalene-2-carboxylic acid
CID 58932978
3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)benzoic acid
CID 43622512
3,4-dibromo-5-methoxybenzoic acid
CID 171002426
4-hydroxy-5,7-dimethoxynaphthalene-2-carboxylic acid
CID 73013811
2-bromo-1,4,5,7,8-pentamethoxynaphthalene
CID 139206863
1-(3-bromo-2,5,6-trimethoxyphenyl)ethanone
CID 117466723
3-bromo-5-methoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid
CID 116616068
3-hydroxy-4-methoxybenzoic acid
CID 12575
methyl 5-bromo-7,8-dimethoxy-1-oxoisochromene-3-carboxylate
CID 134854549

Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-hydroxy-5,6-dimethoxynaphthalene-2-carboxylic acid?
The IUPAC name of 8-bromo-4-hydroxy-5,6-dimethoxynaphthalene-2-carboxylic acid (CID 73013869) is 8-bromo-4-hydroxy-5,6-dimethoxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 8-bromo-4-hydroxy-5,6-dimethoxynaphthalene-2-carboxylic acid?
The canonical SMILES for 8-bromo-4-hydroxy-5,6-dimethoxynaphthalene-2-carboxylic acid is COc1cc(Br)c2cc(C(=O)O)cc(O)c2c1OC.
What is the InChIKey of 8-bromo-4-hydroxy-5,6-dimethoxynaphthalene-2-carboxylic acid?
The InChIKey is LJFLFXIJRPLPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO5/c1-18-10-5-8(14)7-3-6(13(16)17)4-9(15)11(7)12(10)19-2/h3-5,15H,1-2H3,(H,16,17).
What are the key properties of 8-bromo-4-hydroxy-5,6-dimethoxynaphthalene-2-carboxylic acid?
8-bromo-4-hydroxy-5,6-dimethoxynaphthalene-2-carboxylic acid has a molecular weight of 327.13 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-hydroxy-5,6-dimethoxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 73013869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).