3-(5-methyl-1-prop-2-enylpyrrol-2-yl)pyridine

C13H14N2 — CID 91672118

IUPAC3-(5-methyl-1-prop-2-enylpyrrol-2-yl)pyridine
SMILESC=CCn1c(C)ccc1-c1cccnc1
InChIInChI=1S/C13H14N2/c1-3-9-15-11(2)6-7-13(15)12-5-4-8-14-10-12/h3-8,10H,1,9H2,2H3
InChIKeyNEXIZCRDORNYJU-UHFFFAOYSA-N
MW198.27 g/mol
LogP3.04
Rot. Bonds3

About 3-(5-methyl-1-prop-2-enylpyrrol-2-yl)pyridine

3-(5-methyl-1-prop-2-enylpyrrol-2-yl)pyridine (PubChem CID 91672118) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-(5-methyl-1-prop-2-enylpyrrol-2-yl)pyridine.

Molecular Properties

Compound Name3-(5-methyl-1-prop-2-enylpyrrol-2-yl)pyridine
PubChem CID91672118
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name3-(5-methyl-1-prop-2-enylpyrrol-2-yl)pyridine
SMILESC=CCn1c(C)ccc1-c1cccnc1
InChIInChI=1S/C13H14N2/c1-3-9-15-11(2)6-7-13(15)12-5-4-8-14-10-12/h3-8,10H,1,9H2,2H3
InChIKeyNEXIZCRDORNYJU-UHFFFAOYSA-N
XLogP3.04
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1-prop-2-enylpyrrol-2-yl)pyridine?
The IUPAC name of 3-(5-methyl-1-prop-2-enylpyrrol-2-yl)pyridine (CID 91672118) is 3-(5-methyl-1-prop-2-enylpyrrol-2-yl)pyridine.
What is the SMILES notation for 3-(5-methyl-1-prop-2-enylpyrrol-2-yl)pyridine?
The canonical SMILES for 3-(5-methyl-1-prop-2-enylpyrrol-2-yl)pyridine is C=CCn1c(C)ccc1-c1cccnc1.
What is the InChIKey of 3-(5-methyl-1-prop-2-enylpyrrol-2-yl)pyridine?
The InChIKey is NEXIZCRDORNYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2/c1-3-9-15-11(2)6-7-13(15)12-5-4-8-14-10-12/h3-8,10H,1,9H2,2H3.
What are the key properties of 3-(5-methyl-1-prop-2-enylpyrrol-2-yl)pyridine?
3-(5-methyl-1-prop-2-enylpyrrol-2-yl)pyridine has a molecular weight of 198.27 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1-prop-2-enylpyrrol-2-yl)pyridine is sourced from PubChem (CID 91672118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).