7-oxabicyclo[4.1.0]hepta-2,4-diene-1,2-dicarbaldehyde

C8H6O3 — CID 89416627

IUPAC7-oxabicyclo[4.1.0]hepta-2,4-diene-1,2-dicarbaldehyde
SMILESO=CC1=CC=CC2OC12C=O
InChIInChI=1S/C8H6O3/c9-4-6-2-1-3-7-8(6,5-10)11-7/h1-5,7H
InChIKeyIYGIGHATMUSUSU-UHFFFAOYSA-N
MW150.13 g/mol
LogP0.02
Rot. Bonds2

About 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,2-dicarbaldehyde

7-oxabicyclo[4.1.0]hepta-2,4-diene-1,2-dicarbaldehyde (PubChem CID 89416627) has the molecular formula C8H6O3 and a molecular weight of 150.13 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,2-dicarbaldehyde.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]hepta-2,4-diene-1,2-dicarbaldehyde
PubChem CID89416627
Molecular FormulaC8H6O3
Molecular Weight150.13 g/mol
Exact Mass150.03
IUPAC Name7-oxabicyclo[4.1.0]hepta-2,4-diene-1,2-dicarbaldehyde
SMILESO=CC1=CC=CC2OC12C=O
InChIInChI=1S/C8H6O3/c9-4-6-2-1-3-7-8(6,5-10)11-7/h1-5,7H
InChIKeyIYGIGHATMUSUSU-UHFFFAOYSA-N
XLogP0.02
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.13
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,2-dicarbaldehyde?
The IUPAC name of 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,2-dicarbaldehyde (CID 89416627) is 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,2-dicarbaldehyde.
What is the SMILES notation for 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,2-dicarbaldehyde?
The canonical SMILES for 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,2-dicarbaldehyde is O=CC1=CC=CC2OC12C=O.
What is the InChIKey of 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,2-dicarbaldehyde?
The InChIKey is IYGIGHATMUSUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3/c9-4-6-2-1-3-7-8(6,5-10)11-7/h1-5,7H.
What are the key properties of 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,2-dicarbaldehyde?
7-oxabicyclo[4.1.0]hepta-2,4-diene-1,2-dicarbaldehyde has a molecular weight of 150.13 g/mol, XLogP of 0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,2-dicarbaldehyde is sourced from PubChem (CID 89416627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).