(7E)-7-(2,2-dimethylpropylidene)-3-oxa-1-azabicyclo[4.1.0]heptan-2-one

C10H15NO2 — CID 118600706

IUPAC(7E)-7-(2,2-dimethylpropylidene)-3-oxa-1-azabicyclo[4.1.0]heptan-2-one
SMILESCC(C)(C)/C=C1\C2CCOC(=O)N12
InChIInChI=1S/C10H15NO2/c1-10(2,3)6-8-7-4-5-13-9(12)11(7)8/h6-7H,4-5H2,1-3H3/b8-6+
InChIKeyBBOGRMBVVNHIAG-SOFGYWHQSA-N
MW181.23 g/mol
LogP2.14
Rot. Bonds

About (7E)-7-(2,2-dimethylpropylidene)-3-oxa-1-azabicyclo[4.1.0]heptan-2-one

(7E)-7-(2,2-dimethylpropylidene)-3-oxa-1-azabicyclo[4.1.0]heptan-2-one (PubChem CID 118600706) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is (7E)-7-(2,2-dimethylpropylidene)-3-oxa-1-azabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(7E)-7-(2,2-dimethylpropylidene)-3-oxa-1-azabicyclo[4.1.0]heptan-2-one
PubChem CID118600706
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name(7E)-7-(2,2-dimethylpropylidene)-3-oxa-1-azabicyclo[4.1.0]heptan-2-one
SMILESCC(C)(C)/C=C1\C2CCOC(=O)N12
InChIInChI=1S/C10H15NO2/c1-10(2,3)6-8-7-4-5-13-9(12)11(7)8/h6-7H,4-5H2,1-3H3/b8-6+
InChIKeyBBOGRMBVVNHIAG-SOFGYWHQSA-N
XLogP2.14
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7E)-7-(2,2-dimethylpropylidene)-3-oxa-1-azabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (7E)-7-(2,2-dimethylpropylidene)-3-oxa-1-azabicyclo[4.1.0]heptan-2-one (CID 118600706) is (7E)-7-(2,2-dimethylpropylidene)-3-oxa-1-azabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (7E)-7-(2,2-dimethylpropylidene)-3-oxa-1-azabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (7E)-7-(2,2-dimethylpropylidene)-3-oxa-1-azabicyclo[4.1.0]heptan-2-one is CC(C)(C)/C=C1\C2CCOC(=O)N12.
What is the InChIKey of (7E)-7-(2,2-dimethylpropylidene)-3-oxa-1-azabicyclo[4.1.0]heptan-2-one?
The InChIKey is BBOGRMBVVNHIAG-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H15NO2/c1-10(2,3)6-8-7-4-5-13-9(12)11(7)8/h6-7H,4-5H2,1-3H3/b8-6+.
What are the key properties of (7E)-7-(2,2-dimethylpropylidene)-3-oxa-1-azabicyclo[4.1.0]heptan-2-one?
(7E)-7-(2,2-dimethylpropylidene)-3-oxa-1-azabicyclo[4.1.0]heptan-2-one has a molecular weight of 181.23 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-(2,2-dimethylpropylidene)-3-oxa-1-azabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 118600706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).