3,4-dihydroxybenzoic acid;1-hydroxynaphthalene-2-carboxylic acid

C18H14O7 — CID 159518450

IUPAC3,4-dihydroxybenzoic acid;1-hydroxynaphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc(O)c(O)c1.O=C(O)c1ccc2ccccc2c1O
InChIInChI=1S/C11H8O3.C7H6O4/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14;8-5-2-1-4(7(10)11)3-6(5)9/h1-6,12H,(H,13,14);1-3,8-9H,(H,10,11)
InChIKeyMBMQFNNRALJHAZ-UHFFFAOYSA-N
MW342.30 g/mol
LogP3.04
Rot. Bonds2

About 3,4-dihydroxybenzoic acid;1-hydroxynaphthalene-2-carboxylic acid

3,4-dihydroxybenzoic acid;1-hydroxynaphthalene-2-carboxylic acid (PubChem CID 159518450) has the molecular formula C18H14O7 and a molecular weight of 342.30 g/mol. Its IUPAC name is 3,4-dihydroxybenzoic acid;1-hydroxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3,4-dihydroxybenzoic acid;1-hydroxynaphthalene-2-carboxylic acid
PubChem CID159518450
Molecular FormulaC18H14O7
Molecular Weight342.30 g/mol
Exact Mass342.07
IUPAC Name3,4-dihydroxybenzoic acid;1-hydroxynaphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc(O)c(O)c1.O=C(O)c1ccc2ccccc2c1O
InChIInChI=1S/C11H8O3.C7H6O4/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14;8-5-2-1-4(7(10)11)3-6(5)9/h1-6,12H,(H,13,14);1-3,8-9H,(H,10,11)
InChIKeyMBMQFNNRALJHAZ-UHFFFAOYSA-N
XLogP3.04
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 53.04
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxybenzoic acid;1-hydroxynaphthalene-2-carboxylic acid?
The IUPAC name of 3,4-dihydroxybenzoic acid;1-hydroxynaphthalene-2-carboxylic acid (CID 159518450) is 3,4-dihydroxybenzoic acid;1-hydroxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 3,4-dihydroxybenzoic acid;1-hydroxynaphthalene-2-carboxylic acid?
The canonical SMILES for 3,4-dihydroxybenzoic acid;1-hydroxynaphthalene-2-carboxylic acid is O=C(O)c1ccc(O)c(O)c1.O=C(O)c1ccc2ccccc2c1O.
What is the InChIKey of 3,4-dihydroxybenzoic acid;1-hydroxynaphthalene-2-carboxylic acid?
The InChIKey is MBMQFNNRALJHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O3.C7H6O4/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14;8-5-2-1-4(7(10)11)3-6(5)9/h1-6,12H,(H,13,14);1-3,8-9H,(H,10,11).
What are the key properties of 3,4-dihydroxybenzoic acid;1-hydroxynaphthalene-2-carboxylic acid?
3,4-dihydroxybenzoic acid;1-hydroxynaphthalene-2-carboxylic acid has a molecular weight of 342.30 g/mol, XLogP of 3.04, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxybenzoic acid;1-hydroxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 159518450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).