3-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazole-4-carbaldehyde

C10H12N2O2 — CID 80733239

IUPAC3-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazole-4-carbaldehyde
SMILESO=Cc1cncn1C1CC2CCC1O2
InChIInChI=1S/C10H12N2O2/c13-5-7-4-11-6-12(7)9-3-8-1-2-10(9)14-8/h4-6,8-10H,1-3H2
InChIKeyKNFYWNPYZRJPIS-UHFFFAOYSA-N
MW192.22 g/mol
LogP1.19
Rot. Bonds2

About 3-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazole-4-carbaldehyde

3-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazole-4-carbaldehyde (PubChem CID 80733239) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 3-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazole-4-carbaldehyde
PubChem CID80733239
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name3-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazole-4-carbaldehyde
SMILESO=Cc1cncn1C1CC2CCC1O2
InChIInChI=1S/C10H12N2O2/c13-5-7-4-11-6-12(7)9-3-8-1-2-10(9)14-8/h4-6,8-10H,1-3H2
InChIKeyKNFYWNPYZRJPIS-UHFFFAOYSA-N
XLogP1.19
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazole-4-carbaldehyde?
The IUPAC name of 3-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazole-4-carbaldehyde (CID 80733239) is 3-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazole-4-carbaldehyde.
What is the SMILES notation for 3-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazole-4-carbaldehyde?
The canonical SMILES for 3-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazole-4-carbaldehyde is O=Cc1cncn1C1CC2CCC1O2.
What is the InChIKey of 3-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazole-4-carbaldehyde?
The InChIKey is KNFYWNPYZRJPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c13-5-7-4-11-6-12(7)9-3-8-1-2-10(9)14-8/h4-6,8-10H,1-3H2.
What are the key properties of 3-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazole-4-carbaldehyde?
3-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazole-4-carbaldehyde has a molecular weight of 192.22 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazole-4-carbaldehyde is sourced from PubChem (CID 80733239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).