(E)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile

C9H9N2+ — CID 129087313

IUPAC(E)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile
SMILESC[n+]1ccc(/C=C/C#N)cc1
InChIInChI=1S/C9H9N2/c1-11-7-4-9(5-8-11)3-2-6-10/h2-5,7-8H,1H3/q+1/b3-2+
InChIKeyRTAMZBDJSOBLMU-NSCUHMNNSA-N
MW145.18 g/mol
LogP1.05
Rot. Bonds1

About (E)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile

(E)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile (PubChem CID 129087313) has the molecular formula C9H9N2+ and a molecular weight of 145.18 g/mol. Its IUPAC name is (E)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile
PubChem CID129087313
Molecular FormulaC9H9N2+
Molecular Weight145.18 g/mol
Exact Mass145.08
IUPAC Name(E)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile
SMILESC[n+]1ccc(/C=C/C#N)cc1
InChIInChI=1S/C9H9N2/c1-11-7-4-9(5-8-11)3-2-6-10/h2-5,7-8H,1H3/q+1/b3-2+
InChIKeyRTAMZBDJSOBLMU-NSCUHMNNSA-N
XLogP1.05
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile (CID 129087313) is (E)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile is C[n+]1ccc(/C=C/C#N)cc1.
What is the InChIKey of (E)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile?
The InChIKey is RTAMZBDJSOBLMU-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H9N2/c1-11-7-4-9(5-8-11)3-2-6-10/h2-5,7-8H,1H3/q+1/b3-2+.
What are the key properties of (E)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile?
(E)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile has a molecular weight of 145.18 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile is sourced from PubChem (CID 129087313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).