(3E,5Z)-4-(azetidin-3-yl)-2-methylidenehepta-3,5-dienenitrile

C11H14N2 — CID 156818782

IUPAC(3E,5Z)-4-(azetidin-3-yl)-2-methylidenehepta-3,5-dienenitrile
SMILESC=C(C#N)/C=C(\C=C/C)C1CNC1
InChIInChI=1S/C11H14N2/c1-3-4-10(5-9(2)6-12)11-7-13-8-11/h3-5,11,13H,2,7-8H2,1H3/b4-3-,10-5+
InChIKeyYXAFALXOQSFXFI-DXWLQBKVSA-N
MW174.25 g/mol
LogP1.79
Rot. Bonds3

About (3E,5Z)-4-(azetidin-3-yl)-2-methylidenehepta-3,5-dienenitrile

(3E,5Z)-4-(azetidin-3-yl)-2-methylidenehepta-3,5-dienenitrile (PubChem CID 156818782) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is (3E,5Z)-4-(azetidin-3-yl)-2-methylidenehepta-3,5-dienenitrile.

Molecular Properties

Compound Name(3E,5Z)-4-(azetidin-3-yl)-2-methylidenehepta-3,5-dienenitrile
PubChem CID156818782
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name(3E,5Z)-4-(azetidin-3-yl)-2-methylidenehepta-3,5-dienenitrile
SMILESC=C(C#N)/C=C(\C=C/C)C1CNC1
InChIInChI=1S/C11H14N2/c1-3-4-10(5-9(2)6-12)11-7-13-8-11/h3-5,11,13H,2,7-8H2,1H3/b4-3-,10-5+
InChIKeyYXAFALXOQSFXFI-DXWLQBKVSA-N
XLogP1.79
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 51.79
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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Related Compounds

(3Z)-4-[3-hydroxy-3-(6-morpholin-4-yl-2-pyridinyl)cyclobutyl]-2-methylidenehepta-3,5-dienenitrile
CID 156819418
N-[(1E,3Z)-2-pyrrolidin-3-ylpenta-1,3-dienyl]methanimine
CID 142494932
ethane;(E)-2-methyl-4-methylidenepent-2-enedinitrile
CID 176714944
1-pyrrolidin-3-ylbut-2-en-1-one
CID 168664788
(E)-N-[1-(azetidin-3-yl)ethenyl]-2-fluorobut-2-en-1-imine
CID 155121007
5-chloro-5-(4-iodophenyl)-2-methylidenepent-3-enenitrile
CID 163672115
3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidine
CID 145351858
(E)-4-fluoro-2-methylidene-5-sulfanylidenehex-3-enenitrile
CID 123508505
(3E)-4-acetyl-5-hydroxy-2-methylidenehexa-3,5-dienenitrile
CID 142115713
(Z)-but-2-enimidoyl cyanide
CID 123741154
(3E,5Z)-2-bromo-4-fluorohepta-1,3,5-triene
CID 142091470
(3Z)-2-bromopenta-1,3-diene
CID 89363869

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-4-(azetidin-3-yl)-2-methylidenehepta-3,5-dienenitrile?
The IUPAC name of (3E,5Z)-4-(azetidin-3-yl)-2-methylidenehepta-3,5-dienenitrile (CID 156818782) is (3E,5Z)-4-(azetidin-3-yl)-2-methylidenehepta-3,5-dienenitrile.
What is the SMILES notation for (3E,5Z)-4-(azetidin-3-yl)-2-methylidenehepta-3,5-dienenitrile?
The canonical SMILES for (3E,5Z)-4-(azetidin-3-yl)-2-methylidenehepta-3,5-dienenitrile is C=C(C#N)/C=C(\C=C/C)C1CNC1.
What is the InChIKey of (3E,5Z)-4-(azetidin-3-yl)-2-methylidenehepta-3,5-dienenitrile?
The InChIKey is YXAFALXOQSFXFI-DXWLQBKVSA-N. The full InChI is InChI=1S/C11H14N2/c1-3-4-10(5-9(2)6-12)11-7-13-8-11/h3-5,11,13H,2,7-8H2,1H3/b4-3-,10-5+.
What are the key properties of (3E,5Z)-4-(azetidin-3-yl)-2-methylidenehepta-3,5-dienenitrile?
(3E,5Z)-4-(azetidin-3-yl)-2-methylidenehepta-3,5-dienenitrile has a molecular weight of 174.25 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-4-(azetidin-3-yl)-2-methylidenehepta-3,5-dienenitrile is sourced from PubChem (CID 156818782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).