2,3,4-trihydroxynaphthalene-1-carbaldehyde

C11H8O4 — CID 19689107

IUPAC2,3,4-trihydroxynaphthalene-1-carbaldehyde
SMILESO=Cc1c(O)c(O)c(O)c2ccccc12
InChIInChI=1S/C11H8O4/c12-5-8-6-3-1-2-4-7(6)9(13)11(15)10(8)14/h1-5,13-15H
InChIKeyFWXMFCABNLYJTC-UHFFFAOYSA-N
MW204.18 g/mol
LogP1.77
Rot. Bonds1

About 2,3,4-trihydroxynaphthalene-1-carbaldehyde

2,3,4-trihydroxynaphthalene-1-carbaldehyde (PubChem CID 19689107) has the molecular formula C11H8O4 and a molecular weight of 204.18 g/mol. Its IUPAC name is 2,3,4-trihydroxynaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name2,3,4-trihydroxynaphthalene-1-carbaldehyde
PubChem CID19689107
Molecular FormulaC11H8O4
Molecular Weight204.18 g/mol
Exact Mass204.04
IUPAC Name2,3,4-trihydroxynaphthalene-1-carbaldehyde
SMILESO=Cc1c(O)c(O)c(O)c2ccccc12
InChIInChI=1S/C11H8O4/c12-5-8-6-3-1-2-4-7(6)9(13)11(15)10(8)14/h1-5,13-15H
InChIKeyFWXMFCABNLYJTC-UHFFFAOYSA-N
XLogP1.77
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-trihydroxynaphthalene-1-carbaldehyde?
The IUPAC name of 2,3,4-trihydroxynaphthalene-1-carbaldehyde (CID 19689107) is 2,3,4-trihydroxynaphthalene-1-carbaldehyde.
What is the SMILES notation for 2,3,4-trihydroxynaphthalene-1-carbaldehyde?
The canonical SMILES for 2,3,4-trihydroxynaphthalene-1-carbaldehyde is O=Cc1c(O)c(O)c(O)c2ccccc12.
What is the InChIKey of 2,3,4-trihydroxynaphthalene-1-carbaldehyde?
The InChIKey is FWXMFCABNLYJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O4/c12-5-8-6-3-1-2-4-7(6)9(13)11(15)10(8)14/h1-5,13-15H.
What are the key properties of 2,3,4-trihydroxynaphthalene-1-carbaldehyde?
2,3,4-trihydroxynaphthalene-1-carbaldehyde has a molecular weight of 204.18 g/mol, XLogP of 1.77, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trihydroxynaphthalene-1-carbaldehyde is sourced from PubChem (CID 19689107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).