3-prop-2-ynyl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

C9H9NO3 — CID 102690298

IUPAC3-prop-2-ynyl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESC#CCN1C(=O)C2CCC(O2)C1=O
InChIInChI=1S/C9H9NO3/c1-2-5-10-8(11)6-3-4-7(13-6)9(10)12/h1,6-7H,3-5H2
InChIKeyBFZDOSMSPBSHTN-UHFFFAOYSA-N
MW179.17 g/mol
LogP-0.46
Rot. Bonds1

About 3-prop-2-ynyl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

3-prop-2-ynyl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 102690298) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 3-prop-2-ynyl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-prop-2-ynyl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID102690298
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name3-prop-2-ynyl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESC#CCN1C(=O)C2CCC(O2)C1=O
InChIInChI=1S/C9H9NO3/c1-2-5-10-8(11)6-3-4-7(13-6)9(10)12/h1,6-7H,3-5H2
InChIKeyBFZDOSMSPBSHTN-UHFFFAOYSA-N
XLogP-0.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-ynyl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-prop-2-ynyl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (CID 102690298) is 3-prop-2-ynyl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-prop-2-ynyl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-prop-2-ynyl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is C#CCN1C(=O)C2CCC(O2)C1=O.
What is the InChIKey of 3-prop-2-ynyl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is BFZDOSMSPBSHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-2-5-10-8(11)6-3-4-7(13-6)9(10)12/h1,6-7H,3-5H2.
What are the key properties of 3-prop-2-ynyl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
3-prop-2-ynyl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 179.17 g/mol, XLogP of -0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynyl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 102690298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).