2-[(E)-[(3Z)-6-cyclohexa-1,5-dien-1-yl-3-ethylidene-2-pyridinylidene]methyl]prop-2-enenitrile

C17H16N2 — CID 156818587

IUPAC2-[(E)-[(3Z)-6-cyclohexa-1,5-dien-1-yl-3-ethylidene-2-pyridinylidene]methyl]prop-2-enenitrile
SMILESC=C(C#N)/C=c1\nc(C2=CCCC=C2)cc\c1=C\C
InChIInChI=1S/C17H16N2/c1-3-14-9-10-16(15-7-5-4-6-8-15)19-17(14)11-13(2)12-18/h3,5,7-11H,2,4,6H2,1H3/b14-3-,17-11+
InChIKeyZRKOZWMXWHWJJN-QRXZYYGDSA-N
MW248.33 g/mol
LogP2.48
Rot. Bonds2

About 2-[(E)-[(3Z)-6-cyclohexa-1,5-dien-1-yl-3-ethylidene-2-pyridinylidene]methyl]prop-2-enenitrile

2-[(E)-[(3Z)-6-cyclohexa-1,5-dien-1-yl-3-ethylidene-2-pyridinylidene]methyl]prop-2-enenitrile (PubChem CID 156818587) has the molecular formula C17H16N2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[(E)-[(3Z)-6-cyclohexa-1,5-dien-1-yl-3-ethylidene-2-pyridinylidene]methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[(E)-[(3Z)-6-cyclohexa-1,5-dien-1-yl-3-ethylidene-2-pyridinylidene]methyl]prop-2-enenitrile
PubChem CID156818587
Molecular FormulaC17H16N2
Molecular Weight248.33 g/mol
Exact Mass248.13
IUPAC Name2-[(E)-[(3Z)-6-cyclohexa-1,5-dien-1-yl-3-ethylidene-2-pyridinylidene]methyl]prop-2-enenitrile
SMILESC=C(C#N)/C=c1\nc(C2=CCCC=C2)cc\c1=C\C
InChIInChI=1S/C17H16N2/c1-3-14-9-10-16(15-7-5-4-6-8-15)19-17(14)11-13(2)12-18/h3,5,7-11H,2,4,6H2,1H3/b14-3-,17-11+
InChIKeyZRKOZWMXWHWJJN-QRXZYYGDSA-N
XLogP2.48
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(E)-[(3Z)-6-cyclohexa-1,5-dien-1-yl-3-ethylidene-2-pyridinylidene]methyl]prop-2-enenitrile?
The IUPAC name of 2-[(E)-[(3Z)-6-cyclohexa-1,5-dien-1-yl-3-ethylidene-2-pyridinylidene]methyl]prop-2-enenitrile (CID 156818587) is 2-[(E)-[(3Z)-6-cyclohexa-1,5-dien-1-yl-3-ethylidene-2-pyridinylidene]methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[(E)-[(3Z)-6-cyclohexa-1,5-dien-1-yl-3-ethylidene-2-pyridinylidene]methyl]prop-2-enenitrile?
The canonical SMILES for 2-[(E)-[(3Z)-6-cyclohexa-1,5-dien-1-yl-3-ethylidene-2-pyridinylidene]methyl]prop-2-enenitrile is C=C(C#N)/C=c1\nc(C2=CCCC=C2)cc\c1=C\C.
What is the InChIKey of 2-[(E)-[(3Z)-6-cyclohexa-1,5-dien-1-yl-3-ethylidene-2-pyridinylidene]methyl]prop-2-enenitrile?
The InChIKey is ZRKOZWMXWHWJJN-QRXZYYGDSA-N. The full InChI is InChI=1S/C17H16N2/c1-3-14-9-10-16(15-7-5-4-6-8-15)19-17(14)11-13(2)12-18/h3,5,7-11H,2,4,6H2,1H3/b14-3-,17-11+.
What are the key properties of 2-[(E)-[(3Z)-6-cyclohexa-1,5-dien-1-yl-3-ethylidene-2-pyridinylidene]methyl]prop-2-enenitrile?
2-[(E)-[(3Z)-6-cyclohexa-1,5-dien-1-yl-3-ethylidene-2-pyridinylidene]methyl]prop-2-enenitrile has a molecular weight of 248.33 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(3Z)-6-cyclohexa-1,5-dien-1-yl-3-ethylidene-2-pyridinylidene]methyl]prop-2-enenitrile is sourced from PubChem (CID 156818587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).