(3Z,5E)-5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-methylidenehepta-3,5-dienenitrile

C14H18N2 — CID 88569090

IUPAC(3Z,5E)-5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-methylidenehepta-3,5-dienenitrile
SMILESC=C(C#N)/C=C\C(=C/C)C1CC2CCC1N2
InChIInChI=1S/C14H18N2/c1-3-11(5-4-10(2)9-15)13-8-12-6-7-14(13)16-12/h3-5,12-14,16H,2,6-8H2,1H3/b5-4-,11-3+
InChIKeyAUWBJCZXSVFIRS-NEPXUXLISA-N
MW214.31 g/mol
LogP2.71
Rot. Bonds3

About (3Z,5E)-5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-methylidenehepta-3,5-dienenitrile

(3Z,5E)-5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-methylidenehepta-3,5-dienenitrile (PubChem CID 88569090) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is (3Z,5E)-5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-methylidenehepta-3,5-dienenitrile.

Molecular Properties

Compound Name(3Z,5E)-5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-methylidenehepta-3,5-dienenitrile
PubChem CID88569090
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name(3Z,5E)-5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-methylidenehepta-3,5-dienenitrile
SMILESC=C(C#N)/C=C\C(=C/C)C1CC2CCC1N2
InChIInChI=1S/C14H18N2/c1-3-11(5-4-10(2)9-15)13-8-12-6-7-14(13)16-12/h3-5,12-14,16H,2,6-8H2,1H3/b5-4-,11-3+
InChIKeyAUWBJCZXSVFIRS-NEPXUXLISA-N
XLogP2.71
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
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 (3Z,5E)-5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-methylidenehepta-3,5-dienenitrile?
The IUPAC name of (3Z,5E)-5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-methylidenehepta-3,5-dienenitrile (CID 88569090) is (3Z,5E)-5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-methylidenehepta-3,5-dienenitrile.
What is the SMILES notation for (3Z,5E)-5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-methylidenehepta-3,5-dienenitrile?
The canonical SMILES for (3Z,5E)-5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-methylidenehepta-3,5-dienenitrile is C=C(C#N)/C=C\C(=C/C)C1CC2CCC1N2.
What is the InChIKey of (3Z,5E)-5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-methylidenehepta-3,5-dienenitrile?
The InChIKey is AUWBJCZXSVFIRS-NEPXUXLISA-N. The full InChI is InChI=1S/C14H18N2/c1-3-11(5-4-10(2)9-15)13-8-12-6-7-14(13)16-12/h3-5,12-14,16H,2,6-8H2,1H3/b5-4-,11-3+.
What are the key properties of (3Z,5E)-5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-methylidenehepta-3,5-dienenitrile?
(3Z,5E)-5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-methylidenehepta-3,5-dienenitrile has a molecular weight of 214.31 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-methylidenehepta-3,5-dienenitrile is sourced from PubChem (CID 88569090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).