2-(3-oxobut-1-en-2-yl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one

C12H17NO2 — CID 130199481

IUPAC2-(3-oxobut-1-en-2-yl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one
SMILESC=C(C(C)=O)C1CC2CC(=O)CCN2C1
InChIInChI=1S/C12H17NO2/c1-8(9(2)14)10-5-11-6-12(15)3-4-13(11)7-10/h10-11H,1,3-7H2,2H3
InChIKeyNYILIPLMEHGXJP-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.18
Rot. Bonds2

About 2-(3-oxobut-1-en-2-yl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one

2-(3-oxobut-1-en-2-yl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one (PubChem CID 130199481) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-(3-oxobut-1-en-2-yl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one.

Molecular Properties

Compound Name2-(3-oxobut-1-en-2-yl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one
PubChem CID130199481
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-(3-oxobut-1-en-2-yl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one
SMILESC=C(C(C)=O)C1CC2CC(=O)CCN2C1
InChIInChI=1S/C12H17NO2/c1-8(9(2)14)10-5-11-6-12(15)3-4-13(11)7-10/h10-11H,1,3-7H2,2H3
InChIKeyNYILIPLMEHGXJP-UHFFFAOYSA-N
XLogP1.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.18
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 2-(3-oxobut-1-en-2-yl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one?
The IUPAC name of 2-(3-oxobut-1-en-2-yl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one (CID 130199481) is 2-(3-oxobut-1-en-2-yl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one.
What is the SMILES notation for 2-(3-oxobut-1-en-2-yl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one?
The canonical SMILES for 2-(3-oxobut-1-en-2-yl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one is C=C(C(C)=O)C1CC2CC(=O)CCN2C1.
What is the InChIKey of 2-(3-oxobut-1-en-2-yl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one?
The InChIKey is NYILIPLMEHGXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8(9(2)14)10-5-11-6-12(15)3-4-13(11)7-10/h10-11H,1,3-7H2,2H3.
What are the key properties of 2-(3-oxobut-1-en-2-yl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one?
2-(3-oxobut-1-en-2-yl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one has a molecular weight of 207.27 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobut-1-en-2-yl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one is sourced from PubChem (CID 130199481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).