3,7-dihydroxynaphthalene-2-carboxylic acid

C22H16O8 — CID 158168218

IUPAC3,7-dihydroxynaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(O)ccc2cc1O.O=C(O)c1cc2cc(O)ccc2cc1O
InChIInChI=1S/2C11H8O4/c2*12-8-2-1-6-5-10(13)9(11(14)15)4-7(6)3-8/h2*1-5,12-13H,(H,14,15)
InChIKeyFXCOLTGXBAKTLA-UHFFFAOYSA-N
MW408.36 g/mol
LogP3.90
Rot. Bonds2

About 3,7-dihydroxynaphthalene-2-carboxylic acid

3,7-dihydroxynaphthalene-2-carboxylic acid (PubChem CID 158168218) has the molecular formula C22H16O8 and a molecular weight of 408.36 g/mol. Its IUPAC name is 3,7-dihydroxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3,7-dihydroxynaphthalene-2-carboxylic acid
PubChem CID158168218
Molecular FormulaC22H16O8
Molecular Weight408.36 g/mol
Exact Mass408.08
IUPAC Name3,7-dihydroxynaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(O)ccc2cc1O.O=C(O)c1cc2cc(O)ccc2cc1O
InChIInChI=1S/2C11H8O4/c2*12-8-2-1-6-5-10(13)9(11(14)15)4-7(6)3-8/h2*1-5,12-13H,(H,14,15)
InChIKeyFXCOLTGXBAKTLA-UHFFFAOYSA-N
XLogP3.90
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.36
LogP ≤ 53.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-7-hydroxynaphthalene-2-carboxylic acid
CID 123164548
CID 59994174
CID 59994174
3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid
CID 142855010
CID 69256301
CID 69256301
2,4-dihydroxybenzoic acid
CID 1491
(3,7-dihydroxynaphthalen-2-yl)-piperazin-1-ylmethanone
CID 23104893
2,5-dihydroxybenzoic acid;dihydrate
CID 140769659
3,7-dihydroxynaphthalene-1-carboxylic acid
CID 23130130
3-hydroxy-7-prop-2-enylnaphthalene-2-carboxylic acid
CID 23558379
2,5-dihydroxybenzoic acid;methanol
CID 174970806
strontium;2,5-dihydroxybenzoic acid;hydride
CID 173389066
7-butoxy-3-hydroxynaphthalene-2-carboxylic acid
CID 20559604

Frequently Asked Questions

What is the IUPAC name of 3,7-dihydroxynaphthalene-2-carboxylic acid?
The IUPAC name of 3,7-dihydroxynaphthalene-2-carboxylic acid (CID 158168218) is 3,7-dihydroxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 3,7-dihydroxynaphthalene-2-carboxylic acid?
The canonical SMILES for 3,7-dihydroxynaphthalene-2-carboxylic acid is O=C(O)c1cc2cc(O)ccc2cc1O.O=C(O)c1cc2cc(O)ccc2cc1O.
What is the InChIKey of 3,7-dihydroxynaphthalene-2-carboxylic acid?
The InChIKey is FXCOLTGXBAKTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H8O4/c2*12-8-2-1-6-5-10(13)9(11(14)15)4-7(6)3-8/h2*1-5,12-13H,(H,14,15).
What are the key properties of 3,7-dihydroxynaphthalene-2-carboxylic acid?
3,7-dihydroxynaphthalene-2-carboxylic acid has a molecular weight of 408.36 g/mol, XLogP of 3.90, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dihydroxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 158168218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).