3-(oxan-4-yl)imidazole-4-carbaldehyde

C9H12N2O2 — CID 66148453

IUPAC3-(oxan-4-yl)imidazole-4-carbaldehyde
SMILESO=Cc1cncn1C1CCOCC1
InChIInChI=1S/C9H12N2O2/c12-6-9-5-10-7-11(9)8-1-3-13-4-2-8/h5-8H,1-4H2
InChIKeyPIZONKRMHVSMHA-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.05
Rot. Bonds2

About 3-(oxan-4-yl)imidazole-4-carbaldehyde

3-(oxan-4-yl)imidazole-4-carbaldehyde (PubChem CID 66148453) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 3-(oxan-4-yl)imidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(oxan-4-yl)imidazole-4-carbaldehyde
PubChem CID66148453
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name3-(oxan-4-yl)imidazole-4-carbaldehyde
SMILESO=Cc1cncn1C1CCOCC1
InChIInChI=1S/C9H12N2O2/c12-6-9-5-10-7-11(9)8-1-3-13-4-2-8/h5-8H,1-4H2
InChIKeyPIZONKRMHVSMHA-UHFFFAOYSA-N
XLogP1.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.05
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-(oxan-4-yl)imidazole-4-carbaldehyde?
The IUPAC name of 3-(oxan-4-yl)imidazole-4-carbaldehyde (CID 66148453) is 3-(oxan-4-yl)imidazole-4-carbaldehyde.
What is the SMILES notation for 3-(oxan-4-yl)imidazole-4-carbaldehyde?
The canonical SMILES for 3-(oxan-4-yl)imidazole-4-carbaldehyde is O=Cc1cncn1C1CCOCC1.
What is the InChIKey of 3-(oxan-4-yl)imidazole-4-carbaldehyde?
The InChIKey is PIZONKRMHVSMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c12-6-9-5-10-7-11(9)8-1-3-13-4-2-8/h5-8H,1-4H2.
What are the key properties of 3-(oxan-4-yl)imidazole-4-carbaldehyde?
3-(oxan-4-yl)imidazole-4-carbaldehyde has a molecular weight of 180.21 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-yl)imidazole-4-carbaldehyde is sourced from PubChem (CID 66148453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).