3,3a,4,8a-tetrahydro-1H-cyclohepta[c][1,2]oxazole-3-carboxamide

C9H12N2O2 — CID 91254691

IUPAC3,3a,4,8a-tetrahydro-1H-cyclohepta[c][1,2]oxazole-3-carboxamide
SMILESNC(=O)C1ONC2C=CC=CCC21
InChIInChI=1S/C9H12N2O2/c10-9(12)8-6-4-2-1-3-5-7(6)11-13-8/h1-3,5-8,11H,4H2,(H2,10,12)
InChIKeyOQYSJFBGISYFFH-UHFFFAOYSA-N
MW180.21 g/mol
LogP-0.12
Rot. Bonds1

About 3,3a,4,8a-tetrahydro-1H-cyclohepta[c][1,2]oxazole-3-carboxamide

3,3a,4,8a-tetrahydro-1H-cyclohepta[c][1,2]oxazole-3-carboxamide (PubChem CID 91254691) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 3,3a,4,8a-tetrahydro-1H-cyclohepta[c][1,2]oxazole-3-carboxamide.

Molecular Properties

Compound Name3,3a,4,8a-tetrahydro-1H-cyclohepta[c][1,2]oxazole-3-carboxamide
PubChem CID91254691
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name3,3a,4,8a-tetrahydro-1H-cyclohepta[c][1,2]oxazole-3-carboxamide
SMILESNC(=O)C1ONC2C=CC=CCC21
InChIInChI=1S/C9H12N2O2/c10-9(12)8-6-4-2-1-3-5-7(6)11-13-8/h1-3,5-8,11H,4H2,(H2,10,12)
InChIKeyOQYSJFBGISYFFH-UHFFFAOYSA-N
XLogP-0.12
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3,3a,4,8a-tetrahydro-1H-cyclohepta[c][1,2]oxazole-3-carboxamide 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 3,3a,4,8a-tetrahydro-1H-cyclohepta[c][1,2]oxazole-3-carboxamide?
The IUPAC name of 3,3a,4,8a-tetrahydro-1H-cyclohepta[c][1,2]oxazole-3-carboxamide (CID 91254691) is 3,3a,4,8a-tetrahydro-1H-cyclohepta[c][1,2]oxazole-3-carboxamide.
What is the SMILES notation for 3,3a,4,8a-tetrahydro-1H-cyclohepta[c][1,2]oxazole-3-carboxamide?
The canonical SMILES for 3,3a,4,8a-tetrahydro-1H-cyclohepta[c][1,2]oxazole-3-carboxamide is NC(=O)C1ONC2C=CC=CCC21.
What is the InChIKey of 3,3a,4,8a-tetrahydro-1H-cyclohepta[c][1,2]oxazole-3-carboxamide?
The InChIKey is OQYSJFBGISYFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c10-9(12)8-6-4-2-1-3-5-7(6)11-13-8/h1-3,5-8,11H,4H2,(H2,10,12).
What are the key properties of 3,3a,4,8a-tetrahydro-1H-cyclohepta[c][1,2]oxazole-3-carboxamide?
3,3a,4,8a-tetrahydro-1H-cyclohepta[c][1,2]oxazole-3-carboxamide has a molecular weight of 180.21 g/mol, XLogP of -0.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,8a-tetrahydro-1H-cyclohepta[c][1,2]oxazole-3-carboxamide is sourced from PubChem (CID 91254691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).