5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbaldehyde

C9H11NO2 — CID 83863035

IUPAC5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbaldehyde
SMILESO=Cc1noc2c1CCCCC2
InChIInChI=1S/C9H11NO2/c11-6-8-7-4-2-1-3-5-9(7)12-10-8/h6H,1-5H2
InChIKeyPNZIQRJQJVZGQN-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.76
Rot. Bonds1

About 5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbaldehyde

5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbaldehyde (PubChem CID 83863035) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbaldehyde.

Molecular Properties

Compound Name5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbaldehyde
PubChem CID83863035
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbaldehyde
SMILESO=Cc1noc2c1CCCCC2
InChIInChI=1S/C9H11NO2/c11-6-8-7-4-2-1-3-5-9(7)12-10-8/h6H,1-5H2
InChIKeyPNZIQRJQJVZGQN-UHFFFAOYSA-N
XLogP1.76
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbaldehyde?
The IUPAC name of 5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbaldehyde (CID 83863035) is 5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbaldehyde.
What is the SMILES notation for 5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbaldehyde?
The canonical SMILES for 5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbaldehyde is O=Cc1noc2c1CCCCC2.
What is the InChIKey of 5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbaldehyde?
The InChIKey is PNZIQRJQJVZGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c11-6-8-7-4-2-1-3-5-9(7)12-10-8/h6H,1-5H2.
What are the key properties of 5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbaldehyde?
5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbaldehyde has a molecular weight of 165.19 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbaldehyde is sourced from PubChem (CID 83863035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).