ethane;(2E,3E)-2-ethylidene-3-(2-methylprop-2-enylidene)butanedinitrile

C12H16N2 — CID 143322021

IUPACethane;(2E,3E)-2-ethylidene-3-(2-methylprop-2-enylidene)butanedinitrile
SMILESC=C(C)/C=C(C#N)\C(C#N)=C/C.CC
InChIInChI=1S/C10H10N2.C2H6/c1-4-9(6-11)10(7-12)5-8(2)3;1-2/h4-5H,2H2,1,3H3;1-2H3/b9-4-,10-5-;
InChIKeySJUIFIVXYXFLOW-DRWVTRDWSA-N
MW188.27 g/mol
LogP3.51
Rot. Bonds2

About ethane;(2E,3E)-2-ethylidene-3-(2-methylprop-2-enylidene)butanedinitrile

ethane;(2E,3E)-2-ethylidene-3-(2-methylprop-2-enylidene)butanedinitrile (PubChem CID 143322021) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is ethane;(2E,3E)-2-ethylidene-3-(2-methylprop-2-enylidene)butanedinitrile.

Molecular Properties

Compound Nameethane;(2E,3E)-2-ethylidene-3-(2-methylprop-2-enylidene)butanedinitrile
PubChem CID143322021
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Nameethane;(2E,3E)-2-ethylidene-3-(2-methylprop-2-enylidene)butanedinitrile
SMILESC=C(C)/C=C(C#N)\C(C#N)=C/C.CC
InChIInChI=1S/C10H10N2.C2H6/c1-4-9(6-11)10(7-12)5-8(2)3;1-2/h4-5H,2H2,1,3H3;1-2H3/b9-4-,10-5-;
InChIKeySJUIFIVXYXFLOW-DRWVTRDWSA-N
XLogP3.51
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.51
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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Related Compounds

(Z,4Z)-4-(2-bromoprop-2-enylidene)-3-fluoro-2-methylpent-2-enedinitrile
CID 146260017
(2E)-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienenitrile
CID 89181055
2-ethenyl-4-methylpenta-2,4-dienenitrile
CID 123944173
2-methoxy-4-methylpenta-2,4-dienenitrile
CID 54546329
2,4-dimethylpenta-1,3-diene;ethane
CID 144511028
(2E)-2-ethenyl-4-methylpenta-2,4-dienenitrile;methanamine
CID 143876446
(E)-2-acetylpent-2-enenitrile;ethane
CID 145095294
ethane;(E)-2-methyl-4-methylidenepent-2-enedinitrile
CID 176714944
ethane;(E)-2-methylbut-2-enenitrile
CID 143019003
(E)-2-cyanobut-2-enamide
CID 88621085
(2E,3Z)-2-ethylidene-5-[ethyl(methyl)amino]-4-methylhexa-3,5-dienenitrile
CID 170720884
(Z,2E)-2-[(ethylideneamino)methylidene]-3-methylpent-3-enenitrile
CID 163758840

Frequently Asked Questions

What is the IUPAC name of ethane;(2E,3E)-2-ethylidene-3-(2-methylprop-2-enylidene)butanedinitrile?
The IUPAC name of ethane;(2E,3E)-2-ethylidene-3-(2-methylprop-2-enylidene)butanedinitrile (CID 143322021) is ethane;(2E,3E)-2-ethylidene-3-(2-methylprop-2-enylidene)butanedinitrile.
What is the SMILES notation for ethane;(2E,3E)-2-ethylidene-3-(2-methylprop-2-enylidene)butanedinitrile?
The canonical SMILES for ethane;(2E,3E)-2-ethylidene-3-(2-methylprop-2-enylidene)butanedinitrile is C=C(C)/C=C(C#N)\C(C#N)=C/C.CC.
What is the InChIKey of ethane;(2E,3E)-2-ethylidene-3-(2-methylprop-2-enylidene)butanedinitrile?
The InChIKey is SJUIFIVXYXFLOW-DRWVTRDWSA-N. The full InChI is InChI=1S/C10H10N2.C2H6/c1-4-9(6-11)10(7-12)5-8(2)3;1-2/h4-5H,2H2,1,3H3;1-2H3/b9-4-,10-5-;.
What are the key properties of ethane;(2E,3E)-2-ethylidene-3-(2-methylprop-2-enylidene)butanedinitrile?
ethane;(2E,3E)-2-ethylidene-3-(2-methylprop-2-enylidene)butanedinitrile has a molecular weight of 188.27 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,3E)-2-ethylidene-3-(2-methylprop-2-enylidene)butanedinitrile is sourced from PubChem (CID 143322021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).