2-ethenyl-7-methyl-6-methylidene-1,2,5,8a-tetrahydroindolizin-3-one

C12H15NO — CID 135070771

IUPAC2-ethenyl-7-methyl-6-methylidene-1,2,5,8a-tetrahydroindolizin-3-one
SMILESC=CC1CC2C=C(C)C(=C)CN2C1=O
InChIInChI=1S/C12H15NO/c1-4-10-6-11-5-8(2)9(3)7-13(11)12(10)14/h4-5,10-11H,1,3,6-7H2,2H3
InChIKeyXVLJZSHHHHGOST-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.91
Rot. Bonds1

About 2-ethenyl-7-methyl-6-methylidene-1,2,5,8a-tetrahydroindolizin-3-one

2-ethenyl-7-methyl-6-methylidene-1,2,5,8a-tetrahydroindolizin-3-one (PubChem CID 135070771) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-ethenyl-7-methyl-6-methylidene-1,2,5,8a-tetrahydroindolizin-3-one.

Molecular Properties

Compound Name2-ethenyl-7-methyl-6-methylidene-1,2,5,8a-tetrahydroindolizin-3-one
PubChem CID135070771
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2-ethenyl-7-methyl-6-methylidene-1,2,5,8a-tetrahydroindolizin-3-one
SMILESC=CC1CC2C=C(C)C(=C)CN2C1=O
InChIInChI=1S/C12H15NO/c1-4-10-6-11-5-8(2)9(3)7-13(11)12(10)14/h4-5,10-11H,1,3,6-7H2,2H3
InChIKeyXVLJZSHHHHGOST-UHFFFAOYSA-N
XLogP1.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-7-methyl-6-methylidene-1,2,5,8a-tetrahydroindolizin-3-one?
The IUPAC name of 2-ethenyl-7-methyl-6-methylidene-1,2,5,8a-tetrahydroindolizin-3-one (CID 135070771) is 2-ethenyl-7-methyl-6-methylidene-1,2,5,8a-tetrahydroindolizin-3-one.
What is the SMILES notation for 2-ethenyl-7-methyl-6-methylidene-1,2,5,8a-tetrahydroindolizin-3-one?
The canonical SMILES for 2-ethenyl-7-methyl-6-methylidene-1,2,5,8a-tetrahydroindolizin-3-one is C=CC1CC2C=C(C)C(=C)CN2C1=O.
What is the InChIKey of 2-ethenyl-7-methyl-6-methylidene-1,2,5,8a-tetrahydroindolizin-3-one?
The InChIKey is XVLJZSHHHHGOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-4-10-6-11-5-8(2)9(3)7-13(11)12(10)14/h4-5,10-11H,1,3,6-7H2,2H3.
What are the key properties of 2-ethenyl-7-methyl-6-methylidene-1,2,5,8a-tetrahydroindolizin-3-one?
2-ethenyl-7-methyl-6-methylidene-1,2,5,8a-tetrahydroindolizin-3-one has a molecular weight of 189.26 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-7-methyl-6-methylidene-1,2,5,8a-tetrahydroindolizin-3-one is sourced from PubChem (CID 135070771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).