4,5,8-trihydroxynaphthalene-1-carboxylic acid

C11H8O5 — CID 139775362

IUPAC4,5,8-trihydroxynaphthalene-1-carboxylic acid
SMILESO=C(O)c1ccc(O)c2c(O)ccc(O)c12
InChIInChI=1S/C11H8O5/c12-6-3-4-8(14)10-7(13)2-1-5(9(6)10)11(15)16/h1-4,12-14H,(H,15,16)
InChIKeyHPVIHBNKCWTONE-UHFFFAOYSA-N
MW220.18 g/mol
LogP1.65
Rot. Bonds1

About 4,5,8-trihydroxynaphthalene-1-carboxylic acid

4,5,8-trihydroxynaphthalene-1-carboxylic acid (PubChem CID 139775362) has the molecular formula C11H8O5 and a molecular weight of 220.18 g/mol. Its IUPAC name is 4,5,8-trihydroxynaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4,5,8-trihydroxynaphthalene-1-carboxylic acid
PubChem CID139775362
Molecular FormulaC11H8O5
Molecular Weight220.18 g/mol
Exact Mass220.04
IUPAC Name4,5,8-trihydroxynaphthalene-1-carboxylic acid
SMILESO=C(O)c1ccc(O)c2c(O)ccc(O)c12
InChIInChI=1S/C11H8O5/c12-6-3-4-8(14)10-7(13)2-1-5(9(6)10)11(15)16/h1-4,12-14H,(H,15,16)
InChIKeyHPVIHBNKCWTONE-UHFFFAOYSA-N
XLogP1.65
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

CID 175992554
CID 175992554
5,8-dihydroxynaphthalene-1-carboxylic acid
CID 68625233
2-hydroxybenzoic acid;praseodymium
CID 87786006
8-fluoro-4-hydroxynaphthalene-1-carboxylic acid
CID 115024417
5,8-dihydroxy-9,10-dioxoanthracene-1,4-dicarboxylic acid
CID 70007618
3-bromo-2,4-dihydroxybenzoic acid
CID 90007527
3,4-dihydroxy-2-methylbenzoic acid
CID 10442073
3,4-dihydroxyphthalic acid;nickel
CID 156700318
naphthalene;naphthalene-1,4,5,8-tetracarboxylic acid
CID 160598160
benzene-1,2-diol;phthalic acid
CID 160861167
sodium;2,3-dihydroxyterephthalic acid;hydride
CID 175464540
2,4-dihydroxybenzoic acid
CID 1491

Frequently Asked Questions

What is the IUPAC name of 4,5,8-trihydroxynaphthalene-1-carboxylic acid?
The IUPAC name of 4,5,8-trihydroxynaphthalene-1-carboxylic acid (CID 139775362) is 4,5,8-trihydroxynaphthalene-1-carboxylic acid.
What is the SMILES notation for 4,5,8-trihydroxynaphthalene-1-carboxylic acid?
The canonical SMILES for 4,5,8-trihydroxynaphthalene-1-carboxylic acid is O=C(O)c1ccc(O)c2c(O)ccc(O)c12.
What is the InChIKey of 4,5,8-trihydroxynaphthalene-1-carboxylic acid?
The InChIKey is HPVIHBNKCWTONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O5/c12-6-3-4-8(14)10-7(13)2-1-5(9(6)10)11(15)16/h1-4,12-14H,(H,15,16).
What are the key properties of 4,5,8-trihydroxynaphthalene-1-carboxylic acid?
4,5,8-trihydroxynaphthalene-1-carboxylic acid has a molecular weight of 220.18 g/mol, XLogP of 1.65, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,8-trihydroxynaphthalene-1-carboxylic acid is sourced from PubChem (CID 139775362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).