4,6,7-trihydroxynaphthalene-1-carbaldehyde

C11H8O4 — CID 45092952

IUPAC4,6,7-trihydroxynaphthalene-1-carbaldehyde
SMILESO=Cc1ccc(O)c2cc(O)c(O)cc12
InChIInChI=1S/C11H8O4/c12-5-6-1-2-9(13)8-4-11(15)10(14)3-7(6)8/h1-5,13-15H
InChIKeyVYCNRHJETRSEDF-UHFFFAOYSA-N
MW204.18 g/mol
LogP1.77
Rot. Bonds1

About 4,6,7-trihydroxynaphthalene-1-carbaldehyde

4,6,7-trihydroxynaphthalene-1-carbaldehyde (PubChem CID 45092952) has the molecular formula C11H8O4 and a molecular weight of 204.18 g/mol. Its IUPAC name is 4,6,7-trihydroxynaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name4,6,7-trihydroxynaphthalene-1-carbaldehyde
PubChem CID45092952
Molecular FormulaC11H8O4
Molecular Weight204.18 g/mol
Exact Mass204.04
IUPAC Name4,6,7-trihydroxynaphthalene-1-carbaldehyde
SMILESO=Cc1ccc(O)c2cc(O)c(O)cc12
InChIInChI=1S/C11H8O4/c12-5-6-1-2-9(13)8-4-11(15)10(14)3-7(6)8/h1-5,13-15H
InChIKeyVYCNRHJETRSEDF-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 4,6,7-trihydroxynaphthalene-1-carbaldehyde?
The IUPAC name of 4,6,7-trihydroxynaphthalene-1-carbaldehyde (CID 45092952) is 4,6,7-trihydroxynaphthalene-1-carbaldehyde.
What is the SMILES notation for 4,6,7-trihydroxynaphthalene-1-carbaldehyde?
The canonical SMILES for 4,6,7-trihydroxynaphthalene-1-carbaldehyde is O=Cc1ccc(O)c2cc(O)c(O)cc12.
What is the InChIKey of 4,6,7-trihydroxynaphthalene-1-carbaldehyde?
The InChIKey is VYCNRHJETRSEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O4/c12-5-6-1-2-9(13)8-4-11(15)10(14)3-7(6)8/h1-5,13-15H.
What are the key properties of 4,6,7-trihydroxynaphthalene-1-carbaldehyde?
4,6,7-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 4,6,7-trihydroxynaphthalene-1-carbaldehyde is sourced from PubChem (CID 45092952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).