4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidine-4-carbonitrile

C13H18N2 — CID 143443266

IUPAC4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidine-4-carbonitrile
SMILESC=C/C=C(\C=C/C)C1(C#N)CCNCC1
InChIInChI=1S/C13H18N2/c1-3-5-12(6-4-2)13(11-14)7-9-15-10-8-13/h3-6,15H,1,7-10H2,2H3/b6-4-,12-5+
InChIKeyYXLZGMOKQDULEU-GLNLJRCCSA-N
MW202.30 g/mol
LogP2.57
Rot. Bonds3

About 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidine-4-carbonitrile

4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidine-4-carbonitrile (PubChem CID 143443266) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidine-4-carbonitrile
PubChem CID143443266
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidine-4-carbonitrile
SMILESC=C/C=C(\C=C/C)C1(C#N)CCNCC1
InChIInChI=1S/C13H18N2/c1-3-5-12(6-4-2)13(11-14)7-9-15-10-8-13/h3-6,15H,1,7-10H2,2H3/b6-4-,12-5+
InChIKeyYXLZGMOKQDULEU-GLNLJRCCSA-N
XLogP2.57
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]piperidine-4-carbonitrile
CID 143493874
3,3-difluoropyrrolidine;(3Z,5Z)-4-methylhepta-1,3,5-triene
CID 156749647
4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpiperidine-4-carbonitrile
CID 143443979
4-[(3E,5Z)-octa-3,5-dien-3-yl]piperidine-4-carbonitrile
CID 143030524
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxylic acid
CID 130335871
4-methyl-4-penta-2,4-dien-2-ylpiperidine
CID 123383540
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 142167724
ethane;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienenitrile
CID 143537599
methanamine;4-[(3E,5Z)-7-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]piperidin-4-ol
CID 142099574
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypiperidine
CID 88582834
ethane;methyl 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclopent-3-ene-1-carboxylate
CID 142826813
ethyl 3-cyanopyrrolidine-3-carboxylate;hydrochloride
CID 154814329

Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidine-4-carbonitrile?
The IUPAC name of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidine-4-carbonitrile (CID 143443266) is 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidine-4-carbonitrile.
What is the SMILES notation for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidine-4-carbonitrile?
The canonical SMILES for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidine-4-carbonitrile is C=C/C=C(\C=C/C)C1(C#N)CCNCC1.
What is the InChIKey of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidine-4-carbonitrile?
The InChIKey is YXLZGMOKQDULEU-GLNLJRCCSA-N. The full InChI is InChI=1S/C13H18N2/c1-3-5-12(6-4-2)13(11-14)7-9-15-10-8-13/h3-6,15H,1,7-10H2,2H3/b6-4-,12-5+.
What are the key properties of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidine-4-carbonitrile?
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidine-4-carbonitrile has a molecular weight of 202.30 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidine-4-carbonitrile is sourced from PubChem (CID 143443266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).