(3E)-2-methylidene-4-[[[(1Z,3Z)-penta-1,3-dienyl]amino]methyl]hexa-3,5-dienenitrile

C13H16N2 — CID 144648972

IUPAC(3E)-2-methylidene-4-[[[(1Z,3Z)-penta-1,3-dienyl]amino]methyl]hexa-3,5-dienenitrile
SMILESC=C/C(=C\C(=C)C#N)CN/C=C\C=C/C
InChIInChI=1S/C13H16N2/c1-4-6-7-8-15-11-13(5-2)9-12(3)10-14/h4-9,15H,2-3,11H2,1H3/b6-4-,8-7-,13-9+
InChIKeyJSIHPOZYSNLUMI-ZJTNKLSGSA-N
MW200.28 g/mol
LogP2.86
Rot. Bonds6

About (3E)-2-methylidene-4-[[[(1Z,3Z)-penta-1,3-dienyl]amino]methyl]hexa-3,5-dienenitrile

(3E)-2-methylidene-4-[[[(1Z,3Z)-penta-1,3-dienyl]amino]methyl]hexa-3,5-dienenitrile (PubChem CID 144648972) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is (3E)-2-methylidene-4-[[[(1Z,3Z)-penta-1,3-dienyl]amino]methyl]hexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3E)-2-methylidene-4-[[[(1Z,3Z)-penta-1,3-dienyl]amino]methyl]hexa-3,5-dienenitrile
PubChem CID144648972
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name(3E)-2-methylidene-4-[[[(1Z,3Z)-penta-1,3-dienyl]amino]methyl]hexa-3,5-dienenitrile
SMILESC=C/C(=C\C(=C)C#N)CN/C=C\C=C/C
InChIInChI=1S/C13H16N2/c1-4-6-7-8-15-11-13(5-2)9-12(3)10-14/h4-9,15H,2-3,11H2,1H3/b6-4-,8-7-,13-9+
InChIKeyJSIHPOZYSNLUMI-ZJTNKLSGSA-N
XLogP2.86
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.86
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'}

Analyze (3E)-2-methylidene-4-[[[(1Z,3Z)-penta-1,3-dienyl]amino]methyl]hexa-3,5-dienenitrile with MolForge

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Related Compounds

(2Z,8Z,10Z)-8-ethenyl-3-methyldodeca-2,8,10-trienenitrile
CID 142155560
(2Z,4Z)-N-[(1E,3Z)-hexa-1,3,5-trienyl]hexa-2,4-dien-1-amine
CID 146687840
ethane;(E)-2-methyl-4-methylidenepent-2-enedinitrile
CID 176714944
(1Z,3Z)-4-ethenyl-N,N',2-trimethylpenta-1,3-diene-1,5-diamine
CID 143603614
2-[(2E,3Z)-2-ethylidenehexa-3,5-dienylidene]propanedinitrile
CID 145486678
(E)-5-ethenyl-2-methylhept-5-enenitrile
CID 154975720
formaldehyde;(3E)-4-methoxy-5-methyl-2-methylidenehexa-3,5-dienenitrile
CID 145007766
cesium;(3Z)-4-[(tert-butylsulfanylamino)methyl]-5-fluoro-2-methylidenehexa-3,5-dienenitrile;carbanide;difluoromethane
CID 170619211
(3Z,5E)-N,N'-diamino-3-ethenylhepta-3,5-dienimidamide
CID 89129521
ethane;(2E,4Z)-2-ethenylhexa-2,4-dien-1-amine
CID 143793219
ethene;(E)-2-ethenyl-N-methylbut-2-en-1-amine
CID 143499023
(3E,5Z)-4-(azetidin-3-yl)-2-methylidenehepta-3,5-dienenitrile
CID 156818782

Frequently Asked Questions

What is the IUPAC name of (3E)-2-methylidene-4-[[[(1Z,3Z)-penta-1,3-dienyl]amino]methyl]hexa-3,5-dienenitrile?
The IUPAC name of (3E)-2-methylidene-4-[[[(1Z,3Z)-penta-1,3-dienyl]amino]methyl]hexa-3,5-dienenitrile (CID 144648972) is (3E)-2-methylidene-4-[[[(1Z,3Z)-penta-1,3-dienyl]amino]methyl]hexa-3,5-dienenitrile.
What is the SMILES notation for (3E)-2-methylidene-4-[[[(1Z,3Z)-penta-1,3-dienyl]amino]methyl]hexa-3,5-dienenitrile?
The canonical SMILES for (3E)-2-methylidene-4-[[[(1Z,3Z)-penta-1,3-dienyl]amino]methyl]hexa-3,5-dienenitrile is C=C/C(=C\C(=C)C#N)CN/C=C\C=C/C.
What is the InChIKey of (3E)-2-methylidene-4-[[[(1Z,3Z)-penta-1,3-dienyl]amino]methyl]hexa-3,5-dienenitrile?
The InChIKey is JSIHPOZYSNLUMI-ZJTNKLSGSA-N. The full InChI is InChI=1S/C13H16N2/c1-4-6-7-8-15-11-13(5-2)9-12(3)10-14/h4-9,15H,2-3,11H2,1H3/b6-4-,8-7-,13-9+.
What are the key properties of (3E)-2-methylidene-4-[[[(1Z,3Z)-penta-1,3-dienyl]amino]methyl]hexa-3,5-dienenitrile?
(3E)-2-methylidene-4-[[[(1Z,3Z)-penta-1,3-dienyl]amino]methyl]hexa-3,5-dienenitrile has a molecular weight of 200.28 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-methylidene-4-[[[(1Z,3Z)-penta-1,3-dienyl]amino]methyl]hexa-3,5-dienenitrile is sourced from PubChem (CID 144648972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).