1H-isochromene-1-carbaldehyde

C10H8O2 — CID 11116334

IUPAC1H-isochromene-1-carbaldehyde
SMILESO=CC1OC=Cc2ccccc21
InChIInChI=1S/C10H8O2/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-7,10H
InChIKeyXCNJKTGJKDKMEC-UHFFFAOYSA-N
MW160.17 g/mol
LogP1.93
Rot. Bonds1

About 1H-isochromene-1-carbaldehyde

1H-isochromene-1-carbaldehyde (PubChem CID 11116334) has the molecular formula C10H8O2 and a molecular weight of 160.17 g/mol. Its IUPAC name is 1H-isochromene-1-carbaldehyde.

Molecular Properties

Compound Name1H-isochromene-1-carbaldehyde
PubChem CID11116334
Molecular FormulaC10H8O2
Molecular Weight160.17 g/mol
Exact Mass160.05
IUPAC Name1H-isochromene-1-carbaldehyde
SMILESO=CC1OC=Cc2ccccc21
InChIInChI=1S/C10H8O2/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-7,10H
InChIKeyXCNJKTGJKDKMEC-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
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 1H-isochromene-1-carbaldehyde?
The IUPAC name of 1H-isochromene-1-carbaldehyde (CID 11116334) is 1H-isochromene-1-carbaldehyde.
What is the SMILES notation for 1H-isochromene-1-carbaldehyde?
The canonical SMILES for 1H-isochromene-1-carbaldehyde is O=CC1OC=Cc2ccccc21.
What is the InChIKey of 1H-isochromene-1-carbaldehyde?
The InChIKey is XCNJKTGJKDKMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-7,10H.
What are the key properties of 1H-isochromene-1-carbaldehyde?
1H-isochromene-1-carbaldehyde has a molecular weight of 160.17 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-isochromene-1-carbaldehyde is sourced from PubChem (CID 11116334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).