ethene;(E)-2-methylidene-3-piperazin-1-ylpent-3-enenitrile

C12H19N3 — CID 142349299

IUPACethene;(E)-2-methylidene-3-piperazin-1-ylpent-3-enenitrile
SMILESC=C.C=C(C#N)/C(=C\C)N1CCNCC1
InChIInChI=1S/C10H15N3.C2H4/c1-3-10(9(2)8-11)13-6-4-12-5-7-13;1-2/h3,12H,2,4-7H2,1H3;1-2H2/b10-3+;
InChIKeyALEZWHKEVWCSQP-ORVWSRSGSA-N
MW205.30 g/mol
LogP1.68
Rot. Bonds2

About ethene;(E)-2-methylidene-3-piperazin-1-ylpent-3-enenitrile

ethene;(E)-2-methylidene-3-piperazin-1-ylpent-3-enenitrile (PubChem CID 142349299) has the molecular formula C12H19N3 and a molecular weight of 205.30 g/mol. Its IUPAC name is ethene;(E)-2-methylidene-3-piperazin-1-ylpent-3-enenitrile.

Molecular Properties

Compound Nameethene;(E)-2-methylidene-3-piperazin-1-ylpent-3-enenitrile
PubChem CID142349299
Molecular FormulaC12H19N3
Molecular Weight205.30 g/mol
Exact Mass205.16
IUPAC Nameethene;(E)-2-methylidene-3-piperazin-1-ylpent-3-enenitrile
SMILESC=C.C=C(C#N)/C(=C\C)N1CCNCC1
InChIInChI=1S/C10H15N3.C2H4/c1-3-10(9(2)8-11)13-6-4-12-5-7-13;1-2/h3,12H,2,4-7H2,1H3;1-2H2/b10-3+;
InChIKeyALEZWHKEVWCSQP-ORVWSRSGSA-N
XLogP1.68
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[2,6-Dimethyl-1-(2-piperazin-1-ylethyl)pyridin-4-ylidene]propanedinitrile
CID 3655440
(3E)-4-fluoro-2-methylidene-5-[methyl-[2-(methylamino)ethyl]amino]hexa-3,5-dienenitrile
CID 142959114
1-[(3E,5E)-5-fluoro-4-methylhepta-1,3,5-trien-3-yl]piperazine
CID 144750404
6-(Dimethylamino)-3-fluoro-4-piperazin-1-ylcyclohexa-1,5-diene-1-carbonitrile
CID 163768903
2-[1-(2-Aminoethyl)-2,6-dimethyl-4-pyridinylidene]butanenitrile
CID 68343105
1-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]piperazine
CID 88910974
(1E,3Z)-5-methyl-2-piperazin-1-ylhexa-1,3,5-trien-1-amine
CID 88917398
(2E,3Z)-5-(2-aminoethylamino)-2-ethylidenehexa-3,5-dienenitrile
CID 89057244
1-(5-Methylhepta-1,3,5-trien-2-yl)piperazine
CID 90950031
4,6-Dimethyl-1,2-dihydropyridine-3-carbonitrile
CID 118486772
2-Ethylidene-3-piperazin-1-ylpent-3-enenitrile
CID 123164348
1-Hepta-2,4-dien-4-ylpiperazine
CID 123513416

Frequently Asked Questions

What is the IUPAC name of ethene;(E)-2-methylidene-3-piperazin-1-ylpent-3-enenitrile?
The IUPAC name of ethene;(E)-2-methylidene-3-piperazin-1-ylpent-3-enenitrile (CID 142349299) is ethene;(E)-2-methylidene-3-piperazin-1-ylpent-3-enenitrile.
What is the SMILES notation for ethene;(E)-2-methylidene-3-piperazin-1-ylpent-3-enenitrile?
The canonical SMILES for ethene;(E)-2-methylidene-3-piperazin-1-ylpent-3-enenitrile is C=C.C=C(C#N)/C(=C\C)N1CCNCC1.
What is the InChIKey of ethene;(E)-2-methylidene-3-piperazin-1-ylpent-3-enenitrile?
The InChIKey is ALEZWHKEVWCSQP-ORVWSRSGSA-N. The full InChI is InChI=1S/C10H15N3.C2H4/c1-3-10(9(2)8-11)13-6-4-12-5-7-13;1-2/h3,12H,2,4-7H2,1H3;1-2H2/b10-3+;.
What are the key properties of ethene;(E)-2-methylidene-3-piperazin-1-ylpent-3-enenitrile?
ethene;(E)-2-methylidene-3-piperazin-1-ylpent-3-enenitrile has a molecular weight of 205.30 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;(E)-2-methylidene-3-piperazin-1-ylpent-3-enenitrile is sourced from PubChem (CID 142349299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).