(E)-2-ethenyl-3-[(E)-(5-prop-1-en-2-yl-3H-pyridin-2-ylidene)methyl]hex-2-enenitrile

C17H20N2 — CID 129276499

IUPAC(E)-2-ethenyl-3-[(E)-(5-prop-1-en-2-yl-3H-pyridin-2-ylidene)methyl]hex-2-enenitrile
SMILESC=C/C(C#N)=C(\C=C1/CC=C(C(=C)C)C=N1)CCC
InChIInChI=1S/C17H20N2/c1-5-7-15(14(6-2)11-18)10-17-9-8-16(12-19-17)13(3)4/h6,8,10,12H,2-3,5,7,9H2,1,4H3/b15-14+,17-10+
InChIKeyGMOLWESPTWGWJN-WZVJWYQGSA-N
MW252.36 g/mol
LogP4.65
Rot. Bonds5

About (E)-2-ethenyl-3-[(E)-(5-prop-1-en-2-yl-3H-pyridin-2-ylidene)methyl]hex-2-enenitrile

(E)-2-ethenyl-3-[(E)-(5-prop-1-en-2-yl-3H-pyridin-2-ylidene)methyl]hex-2-enenitrile (PubChem CID 129276499) has the molecular formula C17H20N2 and a molecular weight of 252.36 g/mol. Its IUPAC name is (E)-2-ethenyl-3-[(E)-(5-prop-1-en-2-yl-3H-pyridin-2-ylidene)methyl]hex-2-enenitrile.

Molecular Properties

Compound Name(E)-2-ethenyl-3-[(E)-(5-prop-1-en-2-yl-3H-pyridin-2-ylidene)methyl]hex-2-enenitrile
PubChem CID129276499
Molecular FormulaC17H20N2
Molecular Weight252.36 g/mol
Exact Mass252.16
IUPAC Name(E)-2-ethenyl-3-[(E)-(5-prop-1-en-2-yl-3H-pyridin-2-ylidene)methyl]hex-2-enenitrile
SMILESC=C/C(C#N)=C(\C=C1/CC=C(C(=C)C)C=N1)CCC
InChIInChI=1S/C17H20N2/c1-5-7-15(14(6-2)11-18)10-17-9-8-16(12-19-17)13(3)4/h6,8,10,12H,2-3,5,7,9H2,1,4H3/b15-14+,17-10+
InChIKeyGMOLWESPTWGWJN-WZVJWYQGSA-N
XLogP4.65
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-ethenyl-3-[(E)-(5-prop-1-en-2-yl-3H-pyridin-2-ylidene)methyl]hex-2-enenitrile?
The IUPAC name of (E)-2-ethenyl-3-[(E)-(5-prop-1-en-2-yl-3H-pyridin-2-ylidene)methyl]hex-2-enenitrile (CID 129276499) is (E)-2-ethenyl-3-[(E)-(5-prop-1-en-2-yl-3H-pyridin-2-ylidene)methyl]hex-2-enenitrile.
What is the SMILES notation for (E)-2-ethenyl-3-[(E)-(5-prop-1-en-2-yl-3H-pyridin-2-ylidene)methyl]hex-2-enenitrile?
The canonical SMILES for (E)-2-ethenyl-3-[(E)-(5-prop-1-en-2-yl-3H-pyridin-2-ylidene)methyl]hex-2-enenitrile is C=C/C(C#N)=C(\C=C1/CC=C(C(=C)C)C=N1)CCC.
What is the InChIKey of (E)-2-ethenyl-3-[(E)-(5-prop-1-en-2-yl-3H-pyridin-2-ylidene)methyl]hex-2-enenitrile?
The InChIKey is GMOLWESPTWGWJN-WZVJWYQGSA-N. The full InChI is InChI=1S/C17H20N2/c1-5-7-15(14(6-2)11-18)10-17-9-8-16(12-19-17)13(3)4/h6,8,10,12H,2-3,5,7,9H2,1,4H3/b15-14+,17-10+.
What are the key properties of (E)-2-ethenyl-3-[(E)-(5-prop-1-en-2-yl-3H-pyridin-2-ylidene)methyl]hex-2-enenitrile?
(E)-2-ethenyl-3-[(E)-(5-prop-1-en-2-yl-3H-pyridin-2-ylidene)methyl]hex-2-enenitrile has a molecular weight of 252.36 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethenyl-3-[(E)-(5-prop-1-en-2-yl-3H-pyridin-2-ylidene)methyl]hex-2-enenitrile is sourced from PubChem (CID 129276499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).