(2E)-2-benzylidene-3-aza-2-azoniabicyclo[2.2.1]heptane

C12H15N2+ — CID 134861634

IUPAC(2E)-2-benzylidene-3-aza-2-azoniabicyclo[2.2.1]heptane
SMILESC(\c1ccccc1)=[N+]1/NC2CCC1C2
InChIInChI=1S/C12H15N2/c1-2-4-10(5-3-1)9-14-12-7-6-11(8-12)13-14/h1-5,9,11-13H,6-8H2/q+1/b14-9+
InChIKeyJBAYPKQPHBABIQ-NTEUORMPSA-N
MW187.27 g/mol
LogP1.56
Rot. Bonds1

About (2E)-2-benzylidene-3-aza-2-azoniabicyclo[2.2.1]heptane

(2E)-2-benzylidene-3-aza-2-azoniabicyclo[2.2.1]heptane (PubChem CID 134861634) has the molecular formula C12H15N2+ and a molecular weight of 187.27 g/mol. Its IUPAC name is (2E)-2-benzylidene-3-aza-2-azoniabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(2E)-2-benzylidene-3-aza-2-azoniabicyclo[2.2.1]heptane
PubChem CID134861634
Molecular FormulaC12H15N2+
Molecular Weight187.27 g/mol
Exact Mass187.12
IUPAC Name(2E)-2-benzylidene-3-aza-2-azoniabicyclo[2.2.1]heptane
SMILESC(\c1ccccc1)=[N+]1/NC2CCC1C2
InChIInChI=1S/C12H15N2/c1-2-4-10(5-3-1)9-14-12-7-6-11(8-12)13-14/h1-5,9,11-13H,6-8H2/q+1/b14-9+
InChIKeyJBAYPKQPHBABIQ-NTEUORMPSA-N
XLogP1.56
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-benzylidene-3-aza-2-azoniabicyclo[2.2.1]heptane?
The IUPAC name of (2E)-2-benzylidene-3-aza-2-azoniabicyclo[2.2.1]heptane (CID 134861634) is (2E)-2-benzylidene-3-aza-2-azoniabicyclo[2.2.1]heptane.
What is the SMILES notation for (2E)-2-benzylidene-3-aza-2-azoniabicyclo[2.2.1]heptane?
The canonical SMILES for (2E)-2-benzylidene-3-aza-2-azoniabicyclo[2.2.1]heptane is C(\c1ccccc1)=[N+]1/NC2CCC1C2.
What is the InChIKey of (2E)-2-benzylidene-3-aza-2-azoniabicyclo[2.2.1]heptane?
The InChIKey is JBAYPKQPHBABIQ-NTEUORMPSA-N. The full InChI is InChI=1S/C12H15N2/c1-2-4-10(5-3-1)9-14-12-7-6-11(8-12)13-14/h1-5,9,11-13H,6-8H2/q+1/b14-9+.
What are the key properties of (2E)-2-benzylidene-3-aza-2-azoniabicyclo[2.2.1]heptane?
(2E)-2-benzylidene-3-aza-2-azoniabicyclo[2.2.1]heptane has a molecular weight of 187.27 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidene-3-aza-2-azoniabicyclo[2.2.1]heptane is sourced from PubChem (CID 134861634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).