2-oxochromene-6-carbaldehyde

C10H6O3 — CID 2735831

IUPAC2-oxochromene-6-carbaldehyde
SMILESO=Cc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C10H6O3/c11-6-7-1-3-9-8(5-7)2-4-10(12)13-9/h1-6H
InChIKeyRQCHYJGDSCWRSQ-UHFFFAOYSA-N
MW174.15 g/mol
LogP1.61
Rot. Bonds1

About 2-oxochromene-6-carbaldehyde

2-oxochromene-6-carbaldehyde (PubChem CID 2735831) has the molecular formula C10H6O3 and a molecular weight of 174.15 g/mol. Its IUPAC name is 2-oxochromene-6-carbaldehyde.

Molecular Properties

Compound Name2-oxochromene-6-carbaldehyde
PubChem CID2735831
Molecular FormulaC10H6O3
Molecular Weight174.15 g/mol
Exact Mass174.03
IUPAC Name2-oxochromene-6-carbaldehyde
SMILESO=Cc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C10H6O3/c11-6-7-1-3-9-8(5-7)2-4-10(12)13-9/h1-6H
InChIKeyRQCHYJGDSCWRSQ-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'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxochromene-6-carbaldehyde?
The IUPAC name of 2-oxochromene-6-carbaldehyde (CID 2735831) is 2-oxochromene-6-carbaldehyde.
What is the SMILES notation for 2-oxochromene-6-carbaldehyde?
The canonical SMILES for 2-oxochromene-6-carbaldehyde is O=Cc1ccc2oc(=O)ccc2c1.
What is the InChIKey of 2-oxochromene-6-carbaldehyde?
The InChIKey is RQCHYJGDSCWRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O3/c11-6-7-1-3-9-8(5-7)2-4-10(12)13-9/h1-6H.
What are the key properties of 2-oxochromene-6-carbaldehyde?
2-oxochromene-6-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 2-oxochromene-6-carbaldehyde is sourced from PubChem (CID 2735831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).