6-(2-methylprop-2-enoyl)-3-oxa-6-azabicyclo[3.2.0]heptan-7-one

C9H11NO3 — CID 67963786

IUPAC6-(2-methylprop-2-enoyl)-3-oxa-6-azabicyclo[3.2.0]heptan-7-one
SMILESC=C(C)C(=O)N1C(=O)C2COCC21
InChIInChI=1S/C9H11NO3/c1-5(2)8(11)10-7-4-13-3-6(7)9(10)12/h6-7H,1,3-4H2,2H3
InChIKeyRANLWZSHCMKDRX-UHFFFAOYSA-N
MW181.19 g/mol
LogP-0.05
Rot. Bonds1

About 6-(2-methylprop-2-enoyl)-3-oxa-6-azabicyclo[3.2.0]heptan-7-one

6-(2-methylprop-2-enoyl)-3-oxa-6-azabicyclo[3.2.0]heptan-7-one (PubChem CID 67963786) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 6-(2-methylprop-2-enoyl)-3-oxa-6-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name6-(2-methylprop-2-enoyl)-3-oxa-6-azabicyclo[3.2.0]heptan-7-one
PubChem CID67963786
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name6-(2-methylprop-2-enoyl)-3-oxa-6-azabicyclo[3.2.0]heptan-7-one
SMILESC=C(C)C(=O)N1C(=O)C2COCC21
InChIInChI=1S/C9H11NO3/c1-5(2)8(11)10-7-4-13-3-6(7)9(10)12/h6-7H,1,3-4H2,2H3
InChIKeyRANLWZSHCMKDRX-UHFFFAOYSA-N
XLogP-0.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylprop-2-enoyl)-3-oxa-6-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of 6-(2-methylprop-2-enoyl)-3-oxa-6-azabicyclo[3.2.0]heptan-7-one (CID 67963786) is 6-(2-methylprop-2-enoyl)-3-oxa-6-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for 6-(2-methylprop-2-enoyl)-3-oxa-6-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for 6-(2-methylprop-2-enoyl)-3-oxa-6-azabicyclo[3.2.0]heptan-7-one is C=C(C)C(=O)N1C(=O)C2COCC21.
What is the InChIKey of 6-(2-methylprop-2-enoyl)-3-oxa-6-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is RANLWZSHCMKDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-5(2)8(11)10-7-4-13-3-6(7)9(10)12/h6-7H,1,3-4H2,2H3.
What are the key properties of 6-(2-methylprop-2-enoyl)-3-oxa-6-azabicyclo[3.2.0]heptan-7-one?
6-(2-methylprop-2-enoyl)-3-oxa-6-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 181.19 g/mol, XLogP of -0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylprop-2-enoyl)-3-oxa-6-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 67963786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).