5,6,7,8-tetrahydroxynaphthalene-1-carboxylic acid

C11H8O6 — CID 176912348

IUPAC5,6,7,8-tetrahydroxynaphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2c(O)c(O)c(O)c(O)c12
InChIInChI=1S/C11H8O6/c12-7-4-2-1-3-5(11(16)17)6(4)8(13)10(15)9(7)14/h1-3,12-15H,(H,16,17)
InChIKeyVCEDAIVZCBPOEB-UHFFFAOYSA-N
MW236.18 g/mol
LogP1.36
Rot. Bonds1

About 5,6,7,8-tetrahydroxynaphthalene-1-carboxylic acid

5,6,7,8-tetrahydroxynaphthalene-1-carboxylic acid (PubChem CID 176912348) has the molecular formula C11H8O6 and a molecular weight of 236.18 g/mol. Its IUPAC name is 5,6,7,8-tetrahydroxynaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5,6,7,8-tetrahydroxynaphthalene-1-carboxylic acid
PubChem CID176912348
Molecular FormulaC11H8O6
Molecular Weight236.18 g/mol
Exact Mass236.03
IUPAC Name5,6,7,8-tetrahydroxynaphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2c(O)c(O)c(O)c(O)c12
InChIInChI=1S/C11H8O6/c12-7-4-2-1-3-5(11(16)17)6(4)8(13)10(15)9(7)14/h1-3,12-15H,(H,16,17)
InChIKeyVCEDAIVZCBPOEB-UHFFFAOYSA-N
XLogP1.36
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 51.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,8-dihydroxynaphthalene-1-carboxylic acid
CID 68625233
2-hydroxybenzene-1,3-dicarboxylic acid;methane
CID 174853771
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
7,8-dihydroxynaphthalene-1,6-dicarboxylic acid
CID 71430737
benzene;naphthalene-1,8-dicarboxylic acid
CID 174823001
8-chloro-5-hydroxynaphthalene-1-carboxylic acid
CID 139711349
2,3,4-trihydroxy-8-methylnaphthalene-1-carboxylic acid
CID 130295390
naphthalene-1,2,4,8-tetracarboxylic acid
CID 21270256
naphthalene-1,8-dicarboxylic acid;silver
CID 91865760
sodium;hydride;naphthalene-1,8-dicarboxylic acid
CID 175149963
8-fluoro-4-hydroxynaphthalene-1-carboxylic acid
CID 115024417
2,3,4,5-tetrahydroxy-6-oxobenzo[7]annulene-1-carboxylic acid
CID 71359575

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydroxynaphthalene-1-carboxylic acid?
The IUPAC name of 5,6,7,8-tetrahydroxynaphthalene-1-carboxylic acid (CID 176912348) is 5,6,7,8-tetrahydroxynaphthalene-1-carboxylic acid.
What is the SMILES notation for 5,6,7,8-tetrahydroxynaphthalene-1-carboxylic acid?
The canonical SMILES for 5,6,7,8-tetrahydroxynaphthalene-1-carboxylic acid is O=C(O)c1cccc2c(O)c(O)c(O)c(O)c12.
What is the InChIKey of 5,6,7,8-tetrahydroxynaphthalene-1-carboxylic acid?
The InChIKey is VCEDAIVZCBPOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O6/c12-7-4-2-1-3-5(11(16)17)6(4)8(13)10(15)9(7)14/h1-3,12-15H,(H,16,17).
What are the key properties of 5,6,7,8-tetrahydroxynaphthalene-1-carboxylic acid?
5,6,7,8-tetrahydroxynaphthalene-1-carboxylic acid has a molecular weight of 236.18 g/mol, XLogP of 1.36, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydroxynaphthalene-1-carboxylic acid is sourced from PubChem (CID 176912348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).