6H-isochromene-7-carbaldehyde

C10H8O2 — CID 174747821

IUPAC6H-isochromene-7-carbaldehyde
SMILESO=CC1=CC2=COC=CC2=CC1
InChIInChI=1S/C10H8O2/c11-6-8-1-2-9-3-4-12-7-10(9)5-8/h2-7H,1H2
InChIKeyYPTDUAIIDAHJLY-UHFFFAOYSA-N
MW160.17 g/mol
LogP1.87
Rot. Bonds1

About 6H-isochromene-7-carbaldehyde

6H-isochromene-7-carbaldehyde (PubChem CID 174747821) has the molecular formula C10H8O2 and a molecular weight of 160.17 g/mol. Its IUPAC name is 6H-isochromene-7-carbaldehyde.

Molecular Properties

Compound Name6H-isochromene-7-carbaldehyde
PubChem CID174747821
Molecular FormulaC10H8O2
Molecular Weight160.17 g/mol
Exact Mass160.05
IUPAC Name6H-isochromene-7-carbaldehyde
SMILESO=CC1=CC2=COC=CC2=CC1
InChIInChI=1S/C10H8O2/c11-6-8-1-2-9-3-4-12-7-10(9)5-8/h2-7H,1H2
InChIKeyYPTDUAIIDAHJLY-UHFFFAOYSA-N
XLogP1.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6H-isochromene-7-carbaldehyde?
The IUPAC name of 6H-isochromene-7-carbaldehyde (CID 174747821) is 6H-isochromene-7-carbaldehyde.
What is the SMILES notation for 6H-isochromene-7-carbaldehyde?
The canonical SMILES for 6H-isochromene-7-carbaldehyde is O=CC1=CC2=COC=CC2=CC1.
What is the InChIKey of 6H-isochromene-7-carbaldehyde?
The InChIKey is YPTDUAIIDAHJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2/c11-6-8-1-2-9-3-4-12-7-10(9)5-8/h2-7H,1H2.
What are the key properties of 6H-isochromene-7-carbaldehyde?
6H-isochromene-7-carbaldehyde has a molecular weight of 160.17 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6H-isochromene-7-carbaldehyde is sourced from PubChem (CID 174747821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).