(2E,3Z)-5-(2-aminoethylamino)-2-ethylidenehexa-3,5-dienenitrile

C10H15N3 — CID 89057244

IUPAC(2E,3Z)-5-(2-aminoethylamino)-2-ethylidenehexa-3,5-dienenitrile
SMILESC=C(/C=C\C(C#N)=C/C)NCCN
InChIInChI=1S/C10H15N3/c1-3-10(8-12)5-4-9(2)13-7-6-11/h3-5,13H,2,6-7,11H2,1H3/b5-4-,10-3+
InChIKeyCLHDGYIFZHBTMB-MZTCIMCMSA-N
MW177.25 g/mol
LogP1.07
Rot. Bonds5

About (2E,3Z)-5-(2-aminoethylamino)-2-ethylidenehexa-3,5-dienenitrile

(2E,3Z)-5-(2-aminoethylamino)-2-ethylidenehexa-3,5-dienenitrile (PubChem CID 89057244) has the molecular formula C10H15N3 and a molecular weight of 177.25 g/mol. Its IUPAC name is (2E,3Z)-5-(2-aminoethylamino)-2-ethylidenehexa-3,5-dienenitrile.

Molecular Properties

Compound Name(2E,3Z)-5-(2-aminoethylamino)-2-ethylidenehexa-3,5-dienenitrile
PubChem CID89057244
Molecular FormulaC10H15N3
Molecular Weight177.25 g/mol
Exact Mass177.13
IUPAC Name(2E,3Z)-5-(2-aminoethylamino)-2-ethylidenehexa-3,5-dienenitrile
SMILESC=C(/C=C\C(C#N)=C/C)NCCN
InChIInChI=1S/C10H15N3/c1-3-10(8-12)5-4-9(2)13-7-6-11/h3-5,13H,2,6-7,11H2,1H3/b5-4-,10-3+
InChIKeyCLHDGYIFZHBTMB-MZTCIMCMSA-N
XLogP1.07
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2E,3Z)-5-(2-aminoethylamino)-2-ethylidenehexa-3,5-dienenitrile?
The IUPAC name of (2E,3Z)-5-(2-aminoethylamino)-2-ethylidenehexa-3,5-dienenitrile (CID 89057244) is (2E,3Z)-5-(2-aminoethylamino)-2-ethylidenehexa-3,5-dienenitrile.
What is the SMILES notation for (2E,3Z)-5-(2-aminoethylamino)-2-ethylidenehexa-3,5-dienenitrile?
The canonical SMILES for (2E,3Z)-5-(2-aminoethylamino)-2-ethylidenehexa-3,5-dienenitrile is C=C(/C=C\C(C#N)=C/C)NCCN.
What is the InChIKey of (2E,3Z)-5-(2-aminoethylamino)-2-ethylidenehexa-3,5-dienenitrile?
The InChIKey is CLHDGYIFZHBTMB-MZTCIMCMSA-N. The full InChI is InChI=1S/C10H15N3/c1-3-10(8-12)5-4-9(2)13-7-6-11/h3-5,13H,2,6-7,11H2,1H3/b5-4-,10-3+.
What are the key properties of (2E,3Z)-5-(2-aminoethylamino)-2-ethylidenehexa-3,5-dienenitrile?
(2E,3Z)-5-(2-aminoethylamino)-2-ethylidenehexa-3,5-dienenitrile has a molecular weight of 177.25 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-5-(2-aminoethylamino)-2-ethylidenehexa-3,5-dienenitrile is sourced from PubChem (CID 89057244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).