(2Z,4Z,6Z)-7-pyrrolidin-1-ylhepta-2,4,6-trienenitrile

C11H14N2 — CID 14086791

IUPAC(2Z,4Z,6Z)-7-pyrrolidin-1-ylhepta-2,4,6-trienenitrile
SMILESN#C/C=C\C=C/C=C\N1CCCC1
InChIInChI=1S/C11H14N2/c12-8-4-2-1-3-5-9-13-10-6-7-11-13/h1-5,9H,6-7,10-11H2/b3-1-,4-2-,9-5-
InChIKeyACYPGZUNUKHKAC-SSQFLHMXSA-N
MW174.25 g/mol
LogP2.23
Rot. Bonds3

About (2Z,4Z,6Z)-7-pyrrolidin-1-ylhepta-2,4,6-trienenitrile

(2Z,4Z,6Z)-7-pyrrolidin-1-ylhepta-2,4,6-trienenitrile (PubChem CID 14086791) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is (2Z,4Z,6Z)-7-pyrrolidin-1-ylhepta-2,4,6-trienenitrile.

Molecular Properties

Compound Name(2Z,4Z,6Z)-7-pyrrolidin-1-ylhepta-2,4,6-trienenitrile
PubChem CID14086791
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name(2Z,4Z,6Z)-7-pyrrolidin-1-ylhepta-2,4,6-trienenitrile
SMILESN#C/C=C\C=C/C=C\N1CCCC1
InChIInChI=1S/C11H14N2/c12-8-4-2-1-3-5-9-13-10-6-7-11-13/h1-5,9H,6-7,10-11H2/b3-1-,4-2-,9-5-
InChIKeyACYPGZUNUKHKAC-SSQFLHMXSA-N
XLogP2.23
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.23
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-pyrrolidin-1-ylhepta-2,4,6-trienenitrile?
The IUPAC name of (2Z,4Z,6Z)-7-pyrrolidin-1-ylhepta-2,4,6-trienenitrile (CID 14086791) is (2Z,4Z,6Z)-7-pyrrolidin-1-ylhepta-2,4,6-trienenitrile.
What is the SMILES notation for (2Z,4Z,6Z)-7-pyrrolidin-1-ylhepta-2,4,6-trienenitrile?
The canonical SMILES for (2Z,4Z,6Z)-7-pyrrolidin-1-ylhepta-2,4,6-trienenitrile is N#C/C=C\C=C/C=C\N1CCCC1.
What is the InChIKey of (2Z,4Z,6Z)-7-pyrrolidin-1-ylhepta-2,4,6-trienenitrile?
The InChIKey is ACYPGZUNUKHKAC-SSQFLHMXSA-N. The full InChI is InChI=1S/C11H14N2/c12-8-4-2-1-3-5-9-13-10-6-7-11-13/h1-5,9H,6-7,10-11H2/b3-1-,4-2-,9-5-.
What are the key properties of (2Z,4Z,6Z)-7-pyrrolidin-1-ylhepta-2,4,6-trienenitrile?
(2Z,4Z,6Z)-7-pyrrolidin-1-ylhepta-2,4,6-trienenitrile has a molecular weight of 174.25 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z,6Z)-7-pyrrolidin-1-ylhepta-2,4,6-trienenitrile is sourced from PubChem (CID 14086791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).