(2Z,4Z,6Z)-7-(diethylamino)hepta-2,4,6-trienenitrile

C11H16N2 — CID 14086799

IUPAC(2Z,4Z,6Z)-7-(diethylamino)hepta-2,4,6-trienenitrile
SMILESCCN(/C=C\C=C/C=C\C#N)CC
InChIInChI=1S/C11H16N2/c1-3-13(4-2)11-9-7-5-6-8-10-12/h5-9,11H,3-4H2,1-2H3/b7-5-,8-6-,11-9-
InChIKeyNUSOAHACLHIHJE-LJTOGPOVSA-N
MW176.26 g/mol
LogP2.48
Rot. Bonds5

About (2Z,4Z,6Z)-7-(diethylamino)hepta-2,4,6-trienenitrile

(2Z,4Z,6Z)-7-(diethylamino)hepta-2,4,6-trienenitrile (PubChem CID 14086799) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is (2Z,4Z,6Z)-7-(diethylamino)hepta-2,4,6-trienenitrile.

Molecular Properties

Compound Name(2Z,4Z,6Z)-7-(diethylamino)hepta-2,4,6-trienenitrile
PubChem CID14086799
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name(2Z,4Z,6Z)-7-(diethylamino)hepta-2,4,6-trienenitrile
SMILESCCN(/C=C\C=C/C=C\C#N)CC
InChIInChI=1S/C11H16N2/c1-3-13(4-2)11-9-7-5-6-8-10-12/h5-9,11H,3-4H2,1-2H3/b7-5-,8-6-,11-9-
InChIKeyNUSOAHACLHIHJE-LJTOGPOVSA-N
XLogP2.48
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.48
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 (2Z,4Z,6Z)-7-(diethylamino)hepta-2,4,6-trienenitrile?
The IUPAC name of (2Z,4Z,6Z)-7-(diethylamino)hepta-2,4,6-trienenitrile (CID 14086799) is (2Z,4Z,6Z)-7-(diethylamino)hepta-2,4,6-trienenitrile.
What is the SMILES notation for (2Z,4Z,6Z)-7-(diethylamino)hepta-2,4,6-trienenitrile?
The canonical SMILES for (2Z,4Z,6Z)-7-(diethylamino)hepta-2,4,6-trienenitrile is CCN(/C=C\C=C/C=C\C#N)CC.
What is the InChIKey of (2Z,4Z,6Z)-7-(diethylamino)hepta-2,4,6-trienenitrile?
The InChIKey is NUSOAHACLHIHJE-LJTOGPOVSA-N. The full InChI is InChI=1S/C11H16N2/c1-3-13(4-2)11-9-7-5-6-8-10-12/h5-9,11H,3-4H2,1-2H3/b7-5-,8-6-,11-9-.
What are the key properties of (2Z,4Z,6Z)-7-(diethylamino)hepta-2,4,6-trienenitrile?
(2Z,4Z,6Z)-7-(diethylamino)hepta-2,4,6-trienenitrile has a molecular weight of 176.26 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z,6Z)-7-(diethylamino)hepta-2,4,6-trienenitrile is sourced from PubChem (CID 14086799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).