1-benzylidene-2H-pyridin-1-ium

C12H12N+ — CID 154013558

IUPAC1-benzylidene-2H-pyridin-1-ium
SMILESC1=CC/[N+](=C\c2ccccc2)C=C1
InChIInChI=1S/C12H12N/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-9,11H,10H2/q+1/b13-11-
InChIKeyMOZYGZXVEUOPLS-QBFSEMIESA-N
MW170.23 g/mol
LogP2.20
Rot. Bonds1

About 1-benzylidene-2H-pyridin-1-ium

1-benzylidene-2H-pyridin-1-ium (PubChem CID 154013558) has the molecular formula C12H12N+ and a molecular weight of 170.23 g/mol. Its IUPAC name is 1-benzylidene-2H-pyridin-1-ium.

Molecular Properties

Compound Name1-benzylidene-2H-pyridin-1-ium
PubChem CID154013558
Molecular FormulaC12H12N+
Molecular Weight170.23 g/mol
Exact Mass170.10
IUPAC Name1-benzylidene-2H-pyridin-1-ium
SMILESC1=CC/[N+](=C\c2ccccc2)C=C1
InChIInChI=1S/C12H12N/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-9,11H,10H2/q+1/b13-11-
InChIKeyMOZYGZXVEUOPLS-QBFSEMIESA-N
XLogP2.20
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-benzylidene-2H-pyridin-1-ium?
The IUPAC name of 1-benzylidene-2H-pyridin-1-ium (CID 154013558) is 1-benzylidene-2H-pyridin-1-ium.
What is the SMILES notation for 1-benzylidene-2H-pyridin-1-ium?
The canonical SMILES for 1-benzylidene-2H-pyridin-1-ium is C1=CC/[N+](=C\c2ccccc2)C=C1.
What is the InChIKey of 1-benzylidene-2H-pyridin-1-ium?
The InChIKey is MOZYGZXVEUOPLS-QBFSEMIESA-N. The full InChI is InChI=1S/C12H12N/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-9,11H,10H2/q+1/b13-11-.
What are the key properties of 1-benzylidene-2H-pyridin-1-ium?
1-benzylidene-2H-pyridin-1-ium has a molecular weight of 170.23 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylidene-2H-pyridin-1-ium is sourced from PubChem (CID 154013558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).