3-azabicyclo[4.1.0]hepta-1(7),2,4-triene-2-carbaldehyde

C7H5NO — CID 89101942

IUPAC3-azabicyclo[4.1.0]hepta-1(7),2,4-triene-2-carbaldehyde
SMILESO=CC1=NC=CC2C=C12
InChIInChI=1S/C7H5NO/c9-4-7-6-3-5(6)1-2-8-7/h1-5H
InChIKeyIMLXEQZLUYODLZ-UHFFFAOYSA-N
MW119.12 g/mol
LogP0.71
Rot. Bonds1

About 3-azabicyclo[4.1.0]hepta-1(7),2,4-triene-2-carbaldehyde

3-azabicyclo[4.1.0]hepta-1(7),2,4-triene-2-carbaldehyde (PubChem CID 89101942) has the molecular formula C7H5NO and a molecular weight of 119.12 g/mol. Its IUPAC name is 3-azabicyclo[4.1.0]hepta-1(7),2,4-triene-2-carbaldehyde.

Molecular Properties

Compound Name3-azabicyclo[4.1.0]hepta-1(7),2,4-triene-2-carbaldehyde
PubChem CID89101942
Molecular FormulaC7H5NO
Molecular Weight119.12 g/mol
Exact Mass119.04
IUPAC Name3-azabicyclo[4.1.0]hepta-1(7),2,4-triene-2-carbaldehyde
SMILESO=CC1=NC=CC2C=C12
InChIInChI=1S/C7H5NO/c9-4-7-6-3-5(6)1-2-8-7/h1-5H
InChIKeyIMLXEQZLUYODLZ-UHFFFAOYSA-N
XLogP0.71
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.12
LogP ≤ 50.71
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 3-azabicyclo[4.1.0]hepta-1(7),2,4-triene-2-carbaldehyde?
The IUPAC name of 3-azabicyclo[4.1.0]hepta-1(7),2,4-triene-2-carbaldehyde (CID 89101942) is 3-azabicyclo[4.1.0]hepta-1(7),2,4-triene-2-carbaldehyde.
What is the SMILES notation for 3-azabicyclo[4.1.0]hepta-1(7),2,4-triene-2-carbaldehyde?
The canonical SMILES for 3-azabicyclo[4.1.0]hepta-1(7),2,4-triene-2-carbaldehyde is O=CC1=NC=CC2C=C12.
What is the InChIKey of 3-azabicyclo[4.1.0]hepta-1(7),2,4-triene-2-carbaldehyde?
The InChIKey is IMLXEQZLUYODLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO/c9-4-7-6-3-5(6)1-2-8-7/h1-5H.
What are the key properties of 3-azabicyclo[4.1.0]hepta-1(7),2,4-triene-2-carbaldehyde?
3-azabicyclo[4.1.0]hepta-1(7),2,4-triene-2-carbaldehyde has a molecular weight of 119.12 g/mol, XLogP of 0.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[4.1.0]hepta-1(7),2,4-triene-2-carbaldehyde is sourced from PubChem (CID 89101942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).