(3Z,5E)-5-(1,2,3,4-tetrahydropyridin-4-yl)hepta-3,5-dienenitrile

C12H16N2 — CID 134513385

IUPAC(3Z,5E)-5-(1,2,3,4-tetrahydropyridin-4-yl)hepta-3,5-dienenitrile
SMILESC/C=C(\C=C/CC#N)C1C=CNCC1
InChIInChI=1S/C12H16N2/c1-2-11(5-3-4-8-13)12-6-9-14-10-7-12/h2-3,5-6,9,12,14H,4,7,10H2,1H3/b5-3-,11-2+
InChIKeyBWVOHBKJKBGSJX-CQOFMZFUSA-N
MW188.27 g/mol
LogP2.53
Rot. Bonds3

About (3Z,5E)-5-(1,2,3,4-tetrahydropyridin-4-yl)hepta-3,5-dienenitrile

(3Z,5E)-5-(1,2,3,4-tetrahydropyridin-4-yl)hepta-3,5-dienenitrile (PubChem CID 134513385) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is (3Z,5E)-5-(1,2,3,4-tetrahydropyridin-4-yl)hepta-3,5-dienenitrile.

Molecular Properties

Compound Name(3Z,5E)-5-(1,2,3,4-tetrahydropyridin-4-yl)hepta-3,5-dienenitrile
PubChem CID134513385
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name(3Z,5E)-5-(1,2,3,4-tetrahydropyridin-4-yl)hepta-3,5-dienenitrile
SMILESC/C=C(\C=C/CC#N)C1C=CNCC1
InChIInChI=1S/C12H16N2/c1-2-11(5-3-4-8-13)12-6-9-14-10-7-12/h2-3,5-6,9,12,14H,4,7,10H2,1H3/b5-3-,11-2+
InChIKeyBWVOHBKJKBGSJX-CQOFMZFUSA-N
XLogP2.53
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-(1,2,3,4-tetrahydropyridin-4-yl)hepta-3,5-dienenitrile?
The IUPAC name of (3Z,5E)-5-(1,2,3,4-tetrahydropyridin-4-yl)hepta-3,5-dienenitrile (CID 134513385) is (3Z,5E)-5-(1,2,3,4-tetrahydropyridin-4-yl)hepta-3,5-dienenitrile.
What is the SMILES notation for (3Z,5E)-5-(1,2,3,4-tetrahydropyridin-4-yl)hepta-3,5-dienenitrile?
The canonical SMILES for (3Z,5E)-5-(1,2,3,4-tetrahydropyridin-4-yl)hepta-3,5-dienenitrile is C/C=C(\C=C/CC#N)C1C=CNCC1.
What is the InChIKey of (3Z,5E)-5-(1,2,3,4-tetrahydropyridin-4-yl)hepta-3,5-dienenitrile?
The InChIKey is BWVOHBKJKBGSJX-CQOFMZFUSA-N. The full InChI is InChI=1S/C12H16N2/c1-2-11(5-3-4-8-13)12-6-9-14-10-7-12/h2-3,5-6,9,12,14H,4,7,10H2,1H3/b5-3-,11-2+.
What are the key properties of (3Z,5E)-5-(1,2,3,4-tetrahydropyridin-4-yl)hepta-3,5-dienenitrile?
(3Z,5E)-5-(1,2,3,4-tetrahydropyridin-4-yl)hepta-3,5-dienenitrile has a molecular weight of 188.27 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-(1,2,3,4-tetrahydropyridin-4-yl)hepta-3,5-dienenitrile is sourced from PubChem (CID 134513385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).