3,4-dihydroxyphthalic acid;naphthalene-1,2-diol

C18H14O8 — CID 70365447

IUPAC3,4-dihydroxyphthalic acid;naphthalene-1,2-diol
SMILESO=C(O)c1ccc(O)c(O)c1C(=O)O.Oc1ccc2ccccc2c1O
InChIInChI=1S/C10H8O2.C8H6O6/c11-9-6-5-7-3-1-2-4-8(7)10(9)12;9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-6,11-12H;1-2,9-10H,(H,11,12)(H,13,14)
InChIKeyMBBQAJQQRZFQRG-UHFFFAOYSA-N
MW358.30 g/mol
LogP2.75
Rot. Bonds2

About 3,4-dihydroxyphthalic acid;naphthalene-1,2-diol

3,4-dihydroxyphthalic acid;naphthalene-1,2-diol (PubChem CID 70365447) has the molecular formula C18H14O8 and a molecular weight of 358.30 g/mol. Its IUPAC name is 3,4-dihydroxyphthalic acid;naphthalene-1,2-diol.

Molecular Properties

Compound Name3,4-dihydroxyphthalic acid;naphthalene-1,2-diol
PubChem CID70365447
Molecular FormulaC18H14O8
Molecular Weight358.30 g/mol
Exact Mass358.07
IUPAC Name3,4-dihydroxyphthalic acid;naphthalene-1,2-diol
SMILESO=C(O)c1ccc(O)c(O)c1C(=O)O.Oc1ccc2ccccc2c1O
InChIInChI=1S/C10H8O2.C8H6O6/c11-9-6-5-7-3-1-2-4-8(7)10(9)12;9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-6,11-12H;1-2,9-10H,(H,11,12)(H,13,14)
InChIKeyMBBQAJQQRZFQRG-UHFFFAOYSA-N
XLogP2.75
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.30
LogP ≤ 52.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

naphthalene-1,2-dicarboxylic acid;hydrochloride
CID 67387751
3,4-dihydroxyphthalic acid;nickel
CID 156700318
naphthalene-1,2-dicarboxylic acid;hydrate
CID 67377556
naphthalene-1,2-dicarboxylic acid;naphthalene-1,4-dicarboxylic acid
CID 158292853
hydrazine;naphthalene-1,2-dicarboxylic acid
CID 19968700
1-hydroxynaphthalene-2,3-dicarboxylic acid
CID 22665121
naphthalene-1,2-diol;naphthalene-1,4-diol
CID 157322625
3,4-dihydroxybenzoic acid;1-hydroxynaphthalene-2-carboxylic acid
CID 159518450
2-hydroxybenzoic acid;2-[(1-hydroxynaphthalen-2-yl)methyl]naphthalen-1-ol
CID 175235965
heptanedioic acid;naphthalene-1,2-dicarboxylic acid
CID 70413423
2-(1-hydroxynaphthalene-2-carbonyl)oxynaphthalene-1-carboxylic acid
CID 57145016
benzene-1,3-dicarboxylic acid;naphthalene-1,2-dicarboxylic acid;terephthalic acid
CID 157108272

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxyphthalic acid;naphthalene-1,2-diol?
The IUPAC name of 3,4-dihydroxyphthalic acid;naphthalene-1,2-diol (CID 70365447) is 3,4-dihydroxyphthalic acid;naphthalene-1,2-diol.
What is the SMILES notation for 3,4-dihydroxyphthalic acid;naphthalene-1,2-diol?
The canonical SMILES for 3,4-dihydroxyphthalic acid;naphthalene-1,2-diol is O=C(O)c1ccc(O)c(O)c1C(=O)O.Oc1ccc2ccccc2c1O.
What is the InChIKey of 3,4-dihydroxyphthalic acid;naphthalene-1,2-diol?
The InChIKey is MBBQAJQQRZFQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2.C8H6O6/c11-9-6-5-7-3-1-2-4-8(7)10(9)12;9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-6,11-12H;1-2,9-10H,(H,11,12)(H,13,14).
What are the key properties of 3,4-dihydroxyphthalic acid;naphthalene-1,2-diol?
3,4-dihydroxyphthalic acid;naphthalene-1,2-diol has a molecular weight of 358.30 g/mol, XLogP of 2.75, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxyphthalic acid;naphthalene-1,2-diol is sourced from PubChem (CID 70365447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).