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

C14H15NO — CID 12032725

IUPAC(1E)-1-benzylidene-5,6,7,8-tetrahydropyrrolizin-3-one
SMILESO=C1C/C(=C\c2ccccc2)C2CCCN12
InChIInChI=1S/C14H15NO/c16-14-10-12(13-7-4-8-15(13)14)9-11-5-2-1-3-6-11/h1-3,5-6,9,13H,4,7-8,10H2/b12-9+
InChIKeyOGMVBVNWXXLYGD-FMIVXFBMSA-N
MW213.28 g/mol
LogP2.46
Rot. Bonds1

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

(1E)-1-benzylidene-5,6,7,8-tetrahydropyrrolizin-3-one (PubChem CID 12032725) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is (1E)-1-benzylidene-5,6,7,8-tetrahydropyrrolizin-3-one.

Molecular Properties

Compound Name(1E)-1-benzylidene-5,6,7,8-tetrahydropyrrolizin-3-one
PubChem CID12032725
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name(1E)-1-benzylidene-5,6,7,8-tetrahydropyrrolizin-3-one
SMILESO=C1C/C(=C\c2ccccc2)C2CCCN12
InChIInChI=1S/C14H15NO/c16-14-10-12(13-7-4-8-15(13)14)9-11-5-2-1-3-6-11/h1-3,5-6,9,13H,4,7-8,10H2/b12-9+
InChIKeyOGMVBVNWXXLYGD-FMIVXFBMSA-N
XLogP2.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-benzylidene-5,6,7,8-tetrahydropyrrolizin-3-one?
The IUPAC name of (1E)-1-benzylidene-5,6,7,8-tetrahydropyrrolizin-3-one (CID 12032725) is (1E)-1-benzylidene-5,6,7,8-tetrahydropyrrolizin-3-one.
What is the SMILES notation for (1E)-1-benzylidene-5,6,7,8-tetrahydropyrrolizin-3-one?
The canonical SMILES for (1E)-1-benzylidene-5,6,7,8-tetrahydropyrrolizin-3-one is O=C1C/C(=C\c2ccccc2)C2CCCN12.
What is the InChIKey of (1E)-1-benzylidene-5,6,7,8-tetrahydropyrrolizin-3-one?
The InChIKey is OGMVBVNWXXLYGD-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H15NO/c16-14-10-12(13-7-4-8-15(13)14)9-11-5-2-1-3-6-11/h1-3,5-6,9,13H,4,7-8,10H2/b12-9+.
What are the key properties of (1E)-1-benzylidene-5,6,7,8-tetrahydropyrrolizin-3-one?
(1E)-1-benzylidene-5,6,7,8-tetrahydropyrrolizin-3-one has a molecular weight of 213.28 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-benzylidene-5,6,7,8-tetrahydropyrrolizin-3-one is sourced from PubChem (CID 12032725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).