2-(6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)-3-[ethyl(methyl)amino]prop-2-enenitrile

C17H19N3 — CID 123389757

IUPAC2-(6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)-3-[ethyl(methyl)amino]prop-2-enenitrile
SMILESCCN(C)C=C(C#N)c1ccc(C2=CCCC=C2)nc1
InChIInChI=1S/C17H19N3/c1-3-20(2)13-16(11-18)15-9-10-17(19-12-15)14-7-5-4-6-8-14/h5,7-10,12-13H,3-4,6H2,1-2H3
InChIKeyJJVSFCJQRDRHLE-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.63
Rot. Bonds4

About 2-(6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)-3-[ethyl(methyl)amino]prop-2-enenitrile

2-(6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)-3-[ethyl(methyl)amino]prop-2-enenitrile (PubChem CID 123389757) has the molecular formula C17H19N3 and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-(6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)-3-[ethyl(methyl)amino]prop-2-enenitrile.

Molecular Properties

Compound Name2-(6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)-3-[ethyl(methyl)amino]prop-2-enenitrile
PubChem CID123389757
Molecular FormulaC17H19N3
Molecular Weight265.36 g/mol
Exact Mass265.16
IUPAC Name2-(6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)-3-[ethyl(methyl)amino]prop-2-enenitrile
SMILESCCN(C)C=C(C#N)c1ccc(C2=CCCC=C2)nc1
InChIInChI=1S/C17H19N3/c1-3-20(2)13-16(11-18)15-9-10-17(19-12-15)14-7-5-4-6-8-14/h5,7-10,12-13H,3-4,6H2,1-2H3
InChIKeyJJVSFCJQRDRHLE-UHFFFAOYSA-N
XLogP3.63
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)-3-[ethyl(methyl)amino]prop-2-enenitrile?
The IUPAC name of 2-(6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)-3-[ethyl(methyl)amino]prop-2-enenitrile (CID 123389757) is 2-(6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)-3-[ethyl(methyl)amino]prop-2-enenitrile.
What is the SMILES notation for 2-(6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)-3-[ethyl(methyl)amino]prop-2-enenitrile?
The canonical SMILES for 2-(6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)-3-[ethyl(methyl)amino]prop-2-enenitrile is CCN(C)C=C(C#N)c1ccc(C2=CCCC=C2)nc1.
What is the InChIKey of 2-(6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)-3-[ethyl(methyl)amino]prop-2-enenitrile?
The InChIKey is JJVSFCJQRDRHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3/c1-3-20(2)13-16(11-18)15-9-10-17(19-12-15)14-7-5-4-6-8-14/h5,7-10,12-13H,3-4,6H2,1-2H3.
What are the key properties of 2-(6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)-3-[ethyl(methyl)amino]prop-2-enenitrile?
2-(6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)-3-[ethyl(methyl)amino]prop-2-enenitrile has a molecular weight of 265.36 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)-3-[ethyl(methyl)amino]prop-2-enenitrile is sourced from PubChem (CID 123389757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).