3-methanidylidenepyridin-1-ium

C6H5N — CID 59909632

IUPAC3-methanidylidenepyridin-1-ium
SMILES[H]/[C-]=C1\C=CC=[N+]=C1
InChIInChI=1S/C6H5N/c1-6-3-2-4-7-5-6/h1-5H
InChIKeyJDDNDMPWDAUVAQ-UHFFFAOYSA-N
MW91.11 g/mol
LogP0.12
Rot. Bonds

About 3-methanidylidenepyridin-1-ium

3-methanidylidenepyridin-1-ium (PubChem CID 59909632) has the molecular formula C6H5N and a molecular weight of 91.11 g/mol. Its IUPAC name is 3-methanidylidenepyridin-1-ium.

Molecular Properties

Compound Name3-methanidylidenepyridin-1-ium
PubChem CID59909632
Molecular FormulaC6H5N
Molecular Weight91.11 g/mol
Exact Mass91.04
IUPAC Name3-methanidylidenepyridin-1-ium
SMILES[H]/[C-]=C1\C=CC=[N+]=C1
InChIInChI=1S/C6H5N/c1-6-3-2-4-7-5-6/h1-5H
InChIKeyJDDNDMPWDAUVAQ-UHFFFAOYSA-N
XLogP0.12
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50091.11
LogP ≤ 50.12
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_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methanidylidenepyridin-1-ium?
The IUPAC name of 3-methanidylidenepyridin-1-ium (CID 59909632) is 3-methanidylidenepyridin-1-ium.
What is the SMILES notation for 3-methanidylidenepyridin-1-ium?
The canonical SMILES for 3-methanidylidenepyridin-1-ium is [H]/[C-]=C1\C=CC=[N+]=C1.
What is the InChIKey of 3-methanidylidenepyridin-1-ium?
The InChIKey is JDDNDMPWDAUVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N/c1-6-3-2-4-7-5-6/h1-5H.
What are the key properties of 3-methanidylidenepyridin-1-ium?
3-methanidylidenepyridin-1-ium has a molecular weight of 91.11 g/mol, XLogP of 0.12, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanidylidenepyridin-1-ium is sourced from PubChem (CID 59909632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).