2,3,4-trihydroxy-8-methylnaphthalene-1-carboxylic acid

C12H10O5 — CID 130295390

IUPAC2,3,4-trihydroxy-8-methylnaphthalene-1-carboxylic acid
SMILESCc1cccc2c(O)c(O)c(O)c(C(=O)O)c12
InChIInChI=1S/C12H10O5/c1-5-3-2-4-6-7(5)8(12(16)17)10(14)11(15)9(6)13/h2-4,13-15H,1H3,(H,16,17)
InChIKeyAQMYXQAHWLJBKX-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.96
Rot. Bonds1

About 2,3,4-trihydroxy-8-methylnaphthalene-1-carboxylic acid

2,3,4-trihydroxy-8-methylnaphthalene-1-carboxylic acid (PubChem CID 130295390) has the molecular formula C12H10O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is 2,3,4-trihydroxy-8-methylnaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2,3,4-trihydroxy-8-methylnaphthalene-1-carboxylic acid
PubChem CID130295390
Molecular FormulaC12H10O5
Molecular Weight234.21 g/mol
Exact Mass234.05
IUPAC Name2,3,4-trihydroxy-8-methylnaphthalene-1-carboxylic acid
SMILESCc1cccc2c(O)c(O)c(O)c(C(=O)O)c12
InChIInChI=1S/C12H10O5/c1-5-3-2-4-6-7(5)8(12(16)17)10(14)11(15)9(6)13/h2-4,13-15H,1H3,(H,16,17)
InChIKeyAQMYXQAHWLJBKX-UHFFFAOYSA-N
XLogP1.96
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5,6,7,8-tetrahydroxynaphthalene-1-carboxylic acid
CID 176912348
1-bromo-4,5-dimethylnaphthalene-2,3-dicarboxylic acid
CID 174899513
1,3,4-trimethoxy-8-methylnaphthalene-2-carboxylic acid
CID 68764858
2,3,4,5-tetrahydroxy-6-oxobenzo[7]annulene-1-carboxylic acid
CID 71359575
3-methylbenzene-1,2-diol;oxalic acid
CID 174606670
1-hydroxy-3-(2-methylphenyl)naphthalene-2-carboxylic acid
CID 67376724
pyrene-4,5,9,10-tetrol
CID 144772301
2,3-dimethoxy-5-methylnaphthalene-1,4-diol
CID 21399669
5-bromo-1-hydroxy-3-methylnaphthalene-2-carboxylic acid
CID 123762849
hydrogen peroxide;2-hydroxy-3-methylbenzoic acid
CID 161037568
7-hydroxy-2-methyl-1-benzothiophene-3-carboxylic acid
CID 130987097
2,3,5-trihydroxynaphthalene-1-carboxylic acid
CID 57055714

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trihydroxy-8-methylnaphthalene-1-carboxylic acid?
The IUPAC name of 2,3,4-trihydroxy-8-methylnaphthalene-1-carboxylic acid (CID 130295390) is 2,3,4-trihydroxy-8-methylnaphthalene-1-carboxylic acid.
What is the SMILES notation for 2,3,4-trihydroxy-8-methylnaphthalene-1-carboxylic acid?
The canonical SMILES for 2,3,4-trihydroxy-8-methylnaphthalene-1-carboxylic acid is Cc1cccc2c(O)c(O)c(O)c(C(=O)O)c12.
What is the InChIKey of 2,3,4-trihydroxy-8-methylnaphthalene-1-carboxylic acid?
The InChIKey is AQMYXQAHWLJBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5/c1-5-3-2-4-6-7(5)8(12(16)17)10(14)11(15)9(6)13/h2-4,13-15H,1H3,(H,16,17).
What are the key properties of 2,3,4-trihydroxy-8-methylnaphthalene-1-carboxylic acid?
2,3,4-trihydroxy-8-methylnaphthalene-1-carboxylic acid has a molecular weight of 234.21 g/mol, XLogP of 1.96, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trihydroxy-8-methylnaphthalene-1-carboxylic acid is sourced from PubChem (CID 130295390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).