4-(1-ethenylpyrrol-2-yl)-1-methylpyridin-1-ium iodide

C12H13IN2 — CID 15890084

IUPAC4-(1-ethenylpyrrol-2-yl)-1-methylpyridin-1-ium iodide
SMILESC=Cn1cccc1-c1cc[n+](C)cc1.[I-]
InChIInChI=1S/C12H13N2.HI/c1-3-14-8-4-5-12(14)11-6-9-13(2)10-7-11;/h3-10H,1H2,2H3;1H/q+1;/p-1
InChIKeyIMTQDZDUJFBSCW-UHFFFAOYSA-M
MW312.15 g/mol
LogP-0.92
Rot. Bonds2

About 4-(1-ethenylpyrrol-2-yl)-1-methylpyridin-1-ium iodide

4-(1-ethenylpyrrol-2-yl)-1-methylpyridin-1-ium iodide (PubChem CID 15890084) has the molecular formula C12H13IN2 and a molecular weight of 312.15 g/mol. Its IUPAC name is 4-(1-ethenylpyrrol-2-yl)-1-methylpyridin-1-ium iodide.

Molecular Properties

Compound Name4-(1-ethenylpyrrol-2-yl)-1-methylpyridin-1-ium iodide
PubChem CID15890084
Molecular FormulaC12H13IN2
Molecular Weight312.15 g/mol
Exact Mass312.01
IUPAC Name4-(1-ethenylpyrrol-2-yl)-1-methylpyridin-1-ium iodide
SMILESC=Cn1cccc1-c1cc[n+](C)cc1.[I-]
InChIInChI=1S/C12H13N2.HI/c1-3-14-8-4-5-12(14)11-6-9-13(2)10-7-11;/h3-10H,1H2,2H3;1H/q+1;/p-1
InChIKeyIMTQDZDUJFBSCW-UHFFFAOYSA-M
XLogP-0.92
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 5-0.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethenyl-2-(1-methylpyrrol-2-yl)pyrrole
CID 15698587
2-(1-ethenylpyrrol-2-yl)-6-methylpyridine
CID 11412774
1-ethenyl-2-ethylpyrrole
CID 15939209
1-ethenyl-3-methylpyridin-2-one
CID 14323031
N-(1-ethenylpyrrol-2-yl)methanimine
CID 142433959
1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1-methyl-4-[1-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 157277312
2-phenyl-1-(2-phenylethenyl)pyrrole
CID 141184632
bis(1-ethenylpyrrol-2-yl)methanone
CID 174895102
1-ethenylpyrrolo[2,3-b]pyrazine
CID 175776939
2-methylidene-4-(1-methylpyridin-1-ium-4-yl)-1-[(E)-2-phenylprop-1-enyl]pyridine
CID 164545240
(1-ethenyl-2-pyridinylidene)rhodium
CID 162784299
1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium iodide
CID 12946925

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethenylpyrrol-2-yl)-1-methylpyridin-1-ium iodide?
The IUPAC name of 4-(1-ethenylpyrrol-2-yl)-1-methylpyridin-1-ium iodide (CID 15890084) is 4-(1-ethenylpyrrol-2-yl)-1-methylpyridin-1-ium iodide.
What is the SMILES notation for 4-(1-ethenylpyrrol-2-yl)-1-methylpyridin-1-ium iodide?
The canonical SMILES for 4-(1-ethenylpyrrol-2-yl)-1-methylpyridin-1-ium iodide is C=Cn1cccc1-c1cc[n+](C)cc1.[I-].
What is the InChIKey of 4-(1-ethenylpyrrol-2-yl)-1-methylpyridin-1-ium iodide?
The InChIKey is IMTQDZDUJFBSCW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13N2.HI/c1-3-14-8-4-5-12(14)11-6-9-13(2)10-7-11;/h3-10H,1H2,2H3;1H/q+1;/p-1.
What are the key properties of 4-(1-ethenylpyrrol-2-yl)-1-methylpyridin-1-ium iodide?
4-(1-ethenylpyrrol-2-yl)-1-methylpyridin-1-ium iodide has a molecular weight of 312.15 g/mol, XLogP of -0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethenylpyrrol-2-yl)-1-methylpyridin-1-ium iodide is sourced from PubChem (CID 15890084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).