2-ethenyl-1-prop-2-enylpyridin-1-ium chloride

C10H12ClN — CID 67067148

IUPAC2-ethenyl-1-prop-2-enylpyridin-1-ium chloride
SMILESC=CC[n+]1ccccc1C=C.[Cl-]
InChIInChI=1S/C10H12N.ClH/c1-3-8-11-9-6-5-7-10(11)4-2;/h3-7,9H,1-2,8H2;1H/q+1;/p-1
InChIKeyAFIOXUOTGZLYBC-UHFFFAOYSA-M
MW181.67 g/mol
LogP-1.19
Rot. Bonds3

About 2-ethenyl-1-prop-2-enylpyridin-1-ium chloride

2-ethenyl-1-prop-2-enylpyridin-1-ium chloride (PubChem CID 67067148) has the molecular formula C10H12ClN and a molecular weight of 181.67 g/mol. Its IUPAC name is 2-ethenyl-1-prop-2-enylpyridin-1-ium chloride.

Molecular Properties

Compound Name2-ethenyl-1-prop-2-enylpyridin-1-ium chloride
PubChem CID67067148
Molecular FormulaC10H12ClN
Molecular Weight181.67 g/mol
Exact Mass181.07
IUPAC Name2-ethenyl-1-prop-2-enylpyridin-1-ium chloride
SMILESC=CC[n+]1ccccc1C=C.[Cl-]
InChIInChI=1S/C10H12N.ClH/c1-3-8-11-9-6-5-7-10(11)4-2;/h3-7,9H,1-2,8H2;1H/q+1;/p-1
InChIKeyAFIOXUOTGZLYBC-UHFFFAOYSA-M
XLogP-1.19
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.67
LogP ≤ 5-1.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-1-prop-2-enylpyridin-1-ium chloride?
The IUPAC name of 2-ethenyl-1-prop-2-enylpyridin-1-ium chloride (CID 67067148) is 2-ethenyl-1-prop-2-enylpyridin-1-ium chloride.
What is the SMILES notation for 2-ethenyl-1-prop-2-enylpyridin-1-ium chloride?
The canonical SMILES for 2-ethenyl-1-prop-2-enylpyridin-1-ium chloride is C=CC[n+]1ccccc1C=C.[Cl-].
What is the InChIKey of 2-ethenyl-1-prop-2-enylpyridin-1-ium chloride?
The InChIKey is AFIOXUOTGZLYBC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12N.ClH/c1-3-8-11-9-6-5-7-10(11)4-2;/h3-7,9H,1-2,8H2;1H/q+1;/p-1.
What are the key properties of 2-ethenyl-1-prop-2-enylpyridin-1-ium chloride?
2-ethenyl-1-prop-2-enylpyridin-1-ium chloride has a molecular weight of 181.67 g/mol, XLogP of -1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-1-prop-2-enylpyridin-1-ium chloride is sourced from PubChem (CID 67067148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).