2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carbaldehyde

C7H11NO2 — CID 14119694

IUPAC2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carbaldehyde
SMILESO=CC1CC2CCCN2O1
InChIInChI=1S/C7H11NO2/c9-5-7-4-6-2-1-3-8(6)10-7/h5-7H,1-4H2
InChIKeyAYSYNORIIRYEHP-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.35
Rot. Bonds1

About 2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carbaldehyde

2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carbaldehyde (PubChem CID 14119694) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carbaldehyde.

Molecular Properties

Compound Name2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carbaldehyde
PubChem CID14119694
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carbaldehyde
SMILESO=CC1CC2CCCN2O1
InChIInChI=1S/C7H11NO2/c9-5-7-4-6-2-1-3-8(6)10-7/h5-7H,1-4H2
InChIKeyAYSYNORIIRYEHP-UHFFFAOYSA-N
XLogP0.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carbaldehyde?
The IUPAC name of 2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carbaldehyde (CID 14119694) is 2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carbaldehyde.
What is the SMILES notation for 2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carbaldehyde?
The canonical SMILES for 2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carbaldehyde is O=CC1CC2CCCN2O1.
What is the InChIKey of 2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carbaldehyde?
The InChIKey is AYSYNORIIRYEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c9-5-7-4-6-2-1-3-8(6)10-7/h5-7H,1-4H2.
What are the key properties of 2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carbaldehyde?
2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carbaldehyde has a molecular weight of 141.17 g/mol, XLogP of 0.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carbaldehyde is sourced from PubChem (CID 14119694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).