(1E)-1-ethylidene-5,6,7,8-tetrahydropyrrolizin-3-one

C9H13NO — CID 12032724

IUPAC(1E)-1-ethylidene-5,6,7,8-tetrahydropyrrolizin-3-one
SMILESC/C=C1\CC(=O)N2CCCC12
InChIInChI=1S/C9H13NO/c1-2-7-6-9(11)10-5-3-4-8(7)10/h2,8H,3-6H2,1H3/b7-2+
InChIKeyPFGMMCDFAUKXBQ-FARCUNLSSA-N
MW151.21 g/mol
LogP1.33
Rot. Bonds

About (1E)-1-ethylidene-5,6,7,8-tetrahydropyrrolizin-3-one

(1E)-1-ethylidene-5,6,7,8-tetrahydropyrrolizin-3-one (PubChem CID 12032724) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (1E)-1-ethylidene-5,6,7,8-tetrahydropyrrolizin-3-one.

Molecular Properties

Compound Name(1E)-1-ethylidene-5,6,7,8-tetrahydropyrrolizin-3-one
PubChem CID12032724
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(1E)-1-ethylidene-5,6,7,8-tetrahydropyrrolizin-3-one
SMILESC/C=C1\CC(=O)N2CCCC12
InChIInChI=1S/C9H13NO/c1-2-7-6-9(11)10-5-3-4-8(7)10/h2,8H,3-6H2,1H3/b7-2+
InChIKeyPFGMMCDFAUKXBQ-FARCUNLSSA-N
XLogP1.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.33
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 (1E)-1-ethylidene-5,6,7,8-tetrahydropyrrolizin-3-one?
The IUPAC name of (1E)-1-ethylidene-5,6,7,8-tetrahydropyrrolizin-3-one (CID 12032724) is (1E)-1-ethylidene-5,6,7,8-tetrahydropyrrolizin-3-one.
What is the SMILES notation for (1E)-1-ethylidene-5,6,7,8-tetrahydropyrrolizin-3-one?
The canonical SMILES for (1E)-1-ethylidene-5,6,7,8-tetrahydropyrrolizin-3-one is C/C=C1\CC(=O)N2CCCC12.
What is the InChIKey of (1E)-1-ethylidene-5,6,7,8-tetrahydropyrrolizin-3-one?
The InChIKey is PFGMMCDFAUKXBQ-FARCUNLSSA-N. The full InChI is InChI=1S/C9H13NO/c1-2-7-6-9(11)10-5-3-4-8(7)10/h2,8H,3-6H2,1H3/b7-2+.
What are the key properties of (1E)-1-ethylidene-5,6,7,8-tetrahydropyrrolizin-3-one?
(1E)-1-ethylidene-5,6,7,8-tetrahydropyrrolizin-3-one has a molecular weight of 151.21 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-ethylidene-5,6,7,8-tetrahydropyrrolizin-3-one is sourced from PubChem (CID 12032724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).