7,8-dihydroxynaphthalene-1,6-dicarboxylic acid

C12H8O6 — CID 71430737

IUPAC7,8-dihydroxynaphthalene-1,6-dicarboxylic acid
SMILESO=C(O)c1cc2cccc(C(=O)O)c2c(O)c1O
InChIInChI=1S/C12H8O6/c13-9-7(12(17)18)4-5-2-1-3-6(11(15)16)8(5)10(9)14/h1-4,13-14H,(H,15,16)(H,17,18)
InChIKeyDHCWAXYURXTMJK-UHFFFAOYSA-N
MW248.19 g/mol
LogP1.65
Rot. Bonds2

About 7,8-dihydroxynaphthalene-1,6-dicarboxylic acid

7,8-dihydroxynaphthalene-1,6-dicarboxylic acid (PubChem CID 71430737) has the molecular formula C12H8O6 and a molecular weight of 248.19 g/mol. Its IUPAC name is 7,8-dihydroxynaphthalene-1,6-dicarboxylic acid.

Molecular Properties

Compound Name7,8-dihydroxynaphthalene-1,6-dicarboxylic acid
PubChem CID71430737
Molecular FormulaC12H8O6
Molecular Weight248.19 g/mol
Exact Mass248.03
IUPAC Name7,8-dihydroxynaphthalene-1,6-dicarboxylic acid
SMILESO=C(O)c1cc2cccc(C(=O)O)c2c(O)c1O
InChIInChI=1S/C12H8O6/c13-9-7(12(17)18)4-5-2-1-3-6(11(15)16)8(5)10(9)14/h1-4,13-14H,(H,15,16)(H,17,18)
InChIKeyDHCWAXYURXTMJK-UHFFFAOYSA-N
XLogP1.65
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 51.65
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

3,4-dihydroxy-5-methylnaphthalene-2-carboxylic acid
CID 130295389
benzene;naphthalene-1,8-dicarboxylic acid
CID 174823001
naphthalene-1,8-dicarboxylic acid;silver
CID 91865760
sodium;hydride;naphthalene-1,8-dicarboxylic acid
CID 175149963
5,6,7,8-tetrahydroxynaphthalene-1-carboxylic acid
CID 176912348
dizinc;4-(3-carboxy-2-hydroxynaphthalen-1-yl)-3-hydroxynaphthalene-2-carboxylic acid
CID 161380259
3-hydroxy-4-naphthalen-1-ylnaphthalene-2-carboxylic acid
CID 178068775
2-hydroxybenzene-1,3-dicarboxylic acid;methane
CID 174853771
anthracene-1,9-dicarboxylic acid
CID 13155838
anthracene;naphthalene-1,4,5,8-tetracarboxylic acid
CID 160688323
2-hydroxynaphthalene-1,8-dicarboxylic acid
CID 19938987
naphthalene;naphthalene-1,4,5,8-tetracarboxylic acid
CID 160598160

Frequently Asked Questions

What is the IUPAC name of 7,8-dihydroxynaphthalene-1,6-dicarboxylic acid?
The IUPAC name of 7,8-dihydroxynaphthalene-1,6-dicarboxylic acid (CID 71430737) is 7,8-dihydroxynaphthalene-1,6-dicarboxylic acid.
What is the SMILES notation for 7,8-dihydroxynaphthalene-1,6-dicarboxylic acid?
The canonical SMILES for 7,8-dihydroxynaphthalene-1,6-dicarboxylic acid is O=C(O)c1cc2cccc(C(=O)O)c2c(O)c1O.
What is the InChIKey of 7,8-dihydroxynaphthalene-1,6-dicarboxylic acid?
The InChIKey is DHCWAXYURXTMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O6/c13-9-7(12(17)18)4-5-2-1-3-6(11(15)16)8(5)10(9)14/h1-4,13-14H,(H,15,16)(H,17,18).
What are the key properties of 7,8-dihydroxynaphthalene-1,6-dicarboxylic acid?
7,8-dihydroxynaphthalene-1,6-dicarboxylic acid has a molecular weight of 248.19 g/mol, XLogP of 1.65, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydroxynaphthalene-1,6-dicarboxylic acid is sourced from PubChem (CID 71430737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).