(5R,6E)-6-ethylidene-2-methyl-1-azabicyclo[3.2.0]hept-2-en-7-one

C9H11NO — CID 59173251

IUPAC(5R,6E)-6-ethylidene-2-methyl-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESC/C=C1/C(=O)N2C(C)=CC[C@H]12
InChIInChI=1S/C9H11NO/c1-3-7-8-5-4-6(2)10(8)9(7)11/h3-4,8H,5H2,1-2H3/b7-3+/t8-/m1/s1
InChIKeyBJKPLWAQQYRGTF-HOOMWESVSA-N
MW149.19 g/mol
LogP1.45
Rot. Bonds

About (5R,6E)-6-ethylidene-2-methyl-1-azabicyclo[3.2.0]hept-2-en-7-one

(5R,6E)-6-ethylidene-2-methyl-1-azabicyclo[3.2.0]hept-2-en-7-one (PubChem CID 59173251) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is (5R,6E)-6-ethylidene-2-methyl-1-azabicyclo[3.2.0]hept-2-en-7-one.

Molecular Properties

Compound Name(5R,6E)-6-ethylidene-2-methyl-1-azabicyclo[3.2.0]hept-2-en-7-one
PubChem CID59173251
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name(5R,6E)-6-ethylidene-2-methyl-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESC/C=C1/C(=O)N2C(C)=CC[C@H]12
InChIInChI=1S/C9H11NO/c1-3-7-8-5-4-6(2)10(8)9(7)11/h3-4,8H,5H2,1-2H3/b7-3+/t8-/m1/s1
InChIKeyBJKPLWAQQYRGTF-HOOMWESVSA-N
XLogP1.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (5R,6E)-6-ethylidene-2-methyl-1-azabicyclo[3.2.0]hept-2-en-7-one?
The IUPAC name of (5R,6E)-6-ethylidene-2-methyl-1-azabicyclo[3.2.0]hept-2-en-7-one (CID 59173251) is (5R,6E)-6-ethylidene-2-methyl-1-azabicyclo[3.2.0]hept-2-en-7-one.
What is the SMILES notation for (5R,6E)-6-ethylidene-2-methyl-1-azabicyclo[3.2.0]hept-2-en-7-one?
The canonical SMILES for (5R,6E)-6-ethylidene-2-methyl-1-azabicyclo[3.2.0]hept-2-en-7-one is C/C=C1/C(=O)N2C(C)=CC[C@H]12.
What is the InChIKey of (5R,6E)-6-ethylidene-2-methyl-1-azabicyclo[3.2.0]hept-2-en-7-one?
The InChIKey is BJKPLWAQQYRGTF-HOOMWESVSA-N. The full InChI is InChI=1S/C9H11NO/c1-3-7-8-5-4-6(2)10(8)9(7)11/h3-4,8H,5H2,1-2H3/b7-3+/t8-/m1/s1.
What are the key properties of (5R,6E)-6-ethylidene-2-methyl-1-azabicyclo[3.2.0]hept-2-en-7-one?
(5R,6E)-6-ethylidene-2-methyl-1-azabicyclo[3.2.0]hept-2-en-7-one has a molecular weight of 149.19 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6E)-6-ethylidene-2-methyl-1-azabicyclo[3.2.0]hept-2-en-7-one is sourced from PubChem (CID 59173251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).