3,4-dihydroxy-5-methylnaphthalene-2-carboxylic acid

C12H10O4 — CID 130295389

IUPAC3,4-dihydroxy-5-methylnaphthalene-2-carboxylic acid
SMILESCc1cccc2cc(C(=O)O)c(O)c(O)c12
InChIInChI=1S/C12H10O4/c1-6-3-2-4-7-5-8(12(15)16)10(13)11(14)9(6)7/h2-5,13-14H,1H3,(H,15,16)
InChIKeyIRYAIDCXRCMYRX-UHFFFAOYSA-N
MW218.21 g/mol
LogP2.26
Rot. Bonds1

About 3,4-dihydroxy-5-methylnaphthalene-2-carboxylic acid

3,4-dihydroxy-5-methylnaphthalene-2-carboxylic acid (PubChem CID 130295389) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is 3,4-dihydroxy-5-methylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3,4-dihydroxy-5-methylnaphthalene-2-carboxylic acid
PubChem CID130295389
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name3,4-dihydroxy-5-methylnaphthalene-2-carboxylic acid
SMILESCc1cccc2cc(C(=O)O)c(O)c(O)c12
InChIInChI=1S/C12H10O4/c1-6-3-2-4-7-5-8(12(15)16)10(13)11(14)9(6)7/h2-5,13-14H,1H3,(H,15,16)
InChIKeyIRYAIDCXRCMYRX-UHFFFAOYSA-N
XLogP2.26
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

7,8-dihydroxynaphthalene-1,6-dicarboxylic acid
CID 71430737
3-iodyl-4,5-dimethylnaphthalene-2-carboxylic acid
CID 23357807
1,8-dimethylnaphthalene-2-carboxylic acid
CID 115057529
hydrogen peroxide;2-hydroxy-3-methylbenzoic acid
CID 161037568
carbonic acid;bis(2-hydroxy-3-methylbenzoic acid)
CID 66629599
8-[(3,4-dimethylphenyl)methyl]naphthalene-1-carboxylic acid
CID 135073052
dizinc;4-(3-carboxy-2-hydroxynaphthalen-1-yl)-3-hydroxynaphthalene-2-carboxylic acid
CID 161380259
4-[(2-chloro-6-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid
CID 3018314
3-(2-methylphenyl)naphthalene-2-carboxylic acid
CID 171127461
4-hydroxy-3-methylnaphthalene-2-carboxylic acid
CID 58932971
3-hydroxy-4-naphthalen-1-ylnaphthalene-2-carboxylic acid
CID 178068775
3-iodosyl-5-methylnaphthalene-2-carboxylic acid
CID 23357378

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-5-methylnaphthalene-2-carboxylic acid?
The IUPAC name of 3,4-dihydroxy-5-methylnaphthalene-2-carboxylic acid (CID 130295389) is 3,4-dihydroxy-5-methylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 3,4-dihydroxy-5-methylnaphthalene-2-carboxylic acid?
The canonical SMILES for 3,4-dihydroxy-5-methylnaphthalene-2-carboxylic acid is Cc1cccc2cc(C(=O)O)c(O)c(O)c12.
What is the InChIKey of 3,4-dihydroxy-5-methylnaphthalene-2-carboxylic acid?
The InChIKey is IRYAIDCXRCMYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c1-6-3-2-4-7-5-8(12(15)16)10(13)11(14)9(6)7/h2-5,13-14H,1H3,(H,15,16).
What are the key properties of 3,4-dihydroxy-5-methylnaphthalene-2-carboxylic acid?
3,4-dihydroxy-5-methylnaphthalene-2-carboxylic acid has a molecular weight of 218.21 g/mol, XLogP of 2.26, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-5-methylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 130295389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).