7-hydroxy-3H-isochromene-4-carbaldehyde

C10H8O3 — CID 174357012

IUPAC7-hydroxy-3H-isochromene-4-carbaldehyde
SMILESO=CC1=c2ccc(O)cc2=COC1
InChIInChI=1S/C10H8O3/c11-4-8-6-13-5-7-3-9(12)1-2-10(7)8/h1-5,12H,6H2
InChIKeyKKBLYCAJCYZWPT-UHFFFAOYSA-N
MW176.17 g/mol
LogP-0.49
Rot. Bonds1

About 7-hydroxy-3H-isochromene-4-carbaldehyde

7-hydroxy-3H-isochromene-4-carbaldehyde (PubChem CID 174357012) has the molecular formula C10H8O3 and a molecular weight of 176.17 g/mol. Its IUPAC name is 7-hydroxy-3H-isochromene-4-carbaldehyde.

Molecular Properties

Compound Name7-hydroxy-3H-isochromene-4-carbaldehyde
PubChem CID174357012
Molecular FormulaC10H8O3
Molecular Weight176.17 g/mol
Exact Mass176.05
IUPAC Name7-hydroxy-3H-isochromene-4-carbaldehyde
SMILESO=CC1=c2ccc(O)cc2=COC1
InChIInChI=1S/C10H8O3/c11-4-8-6-13-5-7-3-9(12)1-2-10(7)8/h1-5,12H,6H2
InChIKeyKKBLYCAJCYZWPT-UHFFFAOYSA-N
XLogP-0.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 7-hydroxy-3H-isochromene-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3H-isochromene-4-carbaldehyde?
The IUPAC name of 7-hydroxy-3H-isochromene-4-carbaldehyde (CID 174357012) is 7-hydroxy-3H-isochromene-4-carbaldehyde.
What is the SMILES notation for 7-hydroxy-3H-isochromene-4-carbaldehyde?
The canonical SMILES for 7-hydroxy-3H-isochromene-4-carbaldehyde is O=CC1=c2ccc(O)cc2=COC1.
What is the InChIKey of 7-hydroxy-3H-isochromene-4-carbaldehyde?
The InChIKey is KKBLYCAJCYZWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3/c11-4-8-6-13-5-7-3-9(12)1-2-10(7)8/h1-5,12H,6H2.
What are the key properties of 7-hydroxy-3H-isochromene-4-carbaldehyde?
7-hydroxy-3H-isochromene-4-carbaldehyde has a molecular weight of 176.17 g/mol, XLogP of -0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3H-isochromene-4-carbaldehyde is sourced from PubChem (CID 174357012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).