2-methyl-1-prop-2-enylpyridin-1-ium chloride

C9H12ClN — CID 68658973

IUPAC2-methyl-1-prop-2-enylpyridin-1-ium chloride
SMILESC=CC[n+]1ccccc1C.[Cl-]
InChIInChI=1S/C9H12N.ClH/c1-3-7-10-8-5-4-6-9(10)2;/h3-6,8H,1,7H2,2H3;1H/q+1;/p-1
InChIKeyGVHTZINLNIVASU-UHFFFAOYSA-M
MW169.66 g/mol
LogP-1.53
Rot. Bonds2

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

2-methyl-1-prop-2-enylpyridin-1-ium chloride (PubChem CID 68658973) has the molecular formula C9H12ClN and a molecular weight of 169.66 g/mol. Its IUPAC name is 2-methyl-1-prop-2-enylpyridin-1-ium chloride.

Molecular Properties

Compound Name2-methyl-1-prop-2-enylpyridin-1-ium chloride
PubChem CID68658973
Molecular FormulaC9H12ClN
Molecular Weight169.66 g/mol
Exact Mass169.07
IUPAC Name2-methyl-1-prop-2-enylpyridin-1-ium chloride
SMILESC=CC[n+]1ccccc1C.[Cl-]
InChIInChI=1S/C9H12N.ClH/c1-3-7-10-8-5-4-6-9(10)2;/h3-6,8H,1,7H2,2H3;1H/q+1;/p-1
InChIKeyGVHTZINLNIVASU-UHFFFAOYSA-M
XLogP-1.53
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.66
LogP ≤ 5-1.53
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-methyl-1-prop-2-enylpyridin-1-ium chloride?
The IUPAC name of 2-methyl-1-prop-2-enylpyridin-1-ium chloride (CID 68658973) is 2-methyl-1-prop-2-enylpyridin-1-ium chloride.
What is the SMILES notation for 2-methyl-1-prop-2-enylpyridin-1-ium chloride?
The canonical SMILES for 2-methyl-1-prop-2-enylpyridin-1-ium chloride is C=CC[n+]1ccccc1C.[Cl-].
What is the InChIKey of 2-methyl-1-prop-2-enylpyridin-1-ium chloride?
The InChIKey is GVHTZINLNIVASU-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12N.ClH/c1-3-7-10-8-5-4-6-9(10)2;/h3-6,8H,1,7H2,2H3;1H/q+1;/p-1.
What are the key properties of 2-methyl-1-prop-2-enylpyridin-1-ium chloride?
2-methyl-1-prop-2-enylpyridin-1-ium chloride has a molecular weight of 169.66 g/mol, XLogP of -1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-prop-2-enylpyridin-1-ium chloride is sourced from PubChem (CID 68658973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).