3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one

C6H7NO2 — CID 22897867

IUPAC3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one
SMILESO=C1NC2CC=CC2O1
InChIInChI=1S/C6H7NO2/c8-6-7-4-2-1-3-5(4)9-6/h1,3-5H,2H2,(H,7,8)
InChIKeyDEJBTPRNZVSSNS-UHFFFAOYSA-N
MW125.13 g/mol
LogP0.42
Rot. Bonds

About 3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one

3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one (PubChem CID 22897867) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is 3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one.

Molecular Properties

Compound Name3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one
PubChem CID22897867
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Name3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one
SMILESO=C1NC2CC=CC2O1
InChIInChI=1S/C6H7NO2/c8-6-7-4-2-1-3-5(4)9-6/h1,3-5H,2H2,(H,7,8)
InChIKeyDEJBTPRNZVSSNS-UHFFFAOYSA-N
XLogP0.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one?
The IUPAC name of 3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one (CID 22897867) is 3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one.
What is the SMILES notation for 3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one?
The canonical SMILES for 3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one is O=C1NC2CC=CC2O1.
What is the InChIKey of 3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one?
The InChIKey is DEJBTPRNZVSSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2/c8-6-7-4-2-1-3-5(4)9-6/h1,3-5H,2H2,(H,7,8).
What are the key properties of 3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one?
3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one has a molecular weight of 125.13 g/mol, XLogP of 0.42, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one is sourced from PubChem (CID 22897867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).