1-oxoisochromene-3-carbaldehyde

C10H6O3 — CID 12582097

IUPAC1-oxoisochromene-3-carbaldehyde
SMILESO=Cc1cc2ccccc2c(=O)o1
InChIInChI=1S/C10H6O3/c11-6-8-5-7-3-1-2-4-9(7)10(12)13-8/h1-6H
InChIKeyALHVSADYXQWYJH-UHFFFAOYSA-N
MW174.15 g/mol
LogP1.61
Rot. Bonds1

About 1-oxoisochromene-3-carbaldehyde

1-oxoisochromene-3-carbaldehyde (PubChem CID 12582097) has the molecular formula C10H6O3 and a molecular weight of 174.15 g/mol. Its IUPAC name is 1-oxoisochromene-3-carbaldehyde.

Molecular Properties

Compound Name1-oxoisochromene-3-carbaldehyde
PubChem CID12582097
Molecular FormulaC10H6O3
Molecular Weight174.15 g/mol
Exact Mass174.03
IUPAC Name1-oxoisochromene-3-carbaldehyde
SMILESO=Cc1cc2ccccc2c(=O)o1
InChIInChI=1S/C10H6O3/c11-6-8-5-7-3-1-2-4-9(7)10(12)13-8/h1-6H
InChIKeyALHVSADYXQWYJH-UHFFFAOYSA-N
XLogP1.61
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-oxoisochromene-3-carbaldehyde?
The IUPAC name of 1-oxoisochromene-3-carbaldehyde (CID 12582097) is 1-oxoisochromene-3-carbaldehyde.
What is the SMILES notation for 1-oxoisochromene-3-carbaldehyde?
The canonical SMILES for 1-oxoisochromene-3-carbaldehyde is O=Cc1cc2ccccc2c(=O)o1.
What is the InChIKey of 1-oxoisochromene-3-carbaldehyde?
The InChIKey is ALHVSADYXQWYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O3/c11-6-8-5-7-3-1-2-4-9(7)10(12)13-8/h1-6H.
What are the key properties of 1-oxoisochromene-3-carbaldehyde?
1-oxoisochromene-3-carbaldehyde has a molecular weight of 174.15 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxoisochromene-3-carbaldehyde is sourced from PubChem (CID 12582097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).