1-benzylidenepyrrolidin-1-ium-5-ide

C11H13N — CID 134948847

IUPAC1-benzylidenepyrrolidin-1-ium-5-ide
SMILESC(\c1ccccc1)=[N+]1\[CH-]CCC1
InChIInChI=1S/C11H13N/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h1-3,6-8,10H,4-5,9H2
InChIKeyLKOAHRFARGEYPG-UHFFFAOYSA-N
MW159.23 g/mol
LogP2.07
Rot. Bonds1

About 1-benzylidenepyrrolidin-1-ium-5-ide

1-benzylidenepyrrolidin-1-ium-5-ide (PubChem CID 134948847) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 1-benzylidenepyrrolidin-1-ium-5-ide.

Molecular Properties

Compound Name1-benzylidenepyrrolidin-1-ium-5-ide
PubChem CID134948847
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name1-benzylidenepyrrolidin-1-ium-5-ide
SMILESC(\c1ccccc1)=[N+]1\[CH-]CCC1
InChIInChI=1S/C11H13N/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h1-3,6-8,10H,4-5,9H2
InChIKeyLKOAHRFARGEYPG-UHFFFAOYSA-N
XLogP2.07
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Methanamine, N-(phenylmethylene)-
CID 73954
Ethanamine, N-(phenylmethylene)-
CID 111239
N-Benzylidenepropylamine
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2,3-Dihydro-1-methyl-4-phenylpyridinium
CID 150459
Butylamine, N-benzylidene-
CID 296031
2-Propen-1-amine, N-(phenylmethylene)-
CID 144271
1-Propanamine, 2-methyl-N-(phenylmethylene)-
CID 11805067
(E)-N-isopentyl-1-phenylmethanimine
CID 15061859
Hexylamine, N-benzylidene-
CID 525556
1-Pentanamine, N-(phenylmethylene)-
CID 525559
(E)-N-(2-methylbutyl)-1-phenylmethanimine
CID 146684646
Benzylidene-heptyl-amine
CID 525555

Frequently Asked Questions

What is the IUPAC name of 1-benzylidenepyrrolidin-1-ium-5-ide?
The IUPAC name of 1-benzylidenepyrrolidin-1-ium-5-ide (CID 134948847) is 1-benzylidenepyrrolidin-1-ium-5-ide.
What is the SMILES notation for 1-benzylidenepyrrolidin-1-ium-5-ide?
The canonical SMILES for 1-benzylidenepyrrolidin-1-ium-5-ide is C(\c1ccccc1)=[N+]1\[CH-]CCC1.
What is the InChIKey of 1-benzylidenepyrrolidin-1-ium-5-ide?
The InChIKey is LKOAHRFARGEYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h1-3,6-8,10H,4-5,9H2.
What are the key properties of 1-benzylidenepyrrolidin-1-ium-5-ide?
1-benzylidenepyrrolidin-1-ium-5-ide has a molecular weight of 159.23 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylidenepyrrolidin-1-ium-5-ide is sourced from PubChem (CID 134948847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).