(E,2E)-5-amino-2-ethylidene-4-propylhept-3-enedinitrile

C12H17N3 — CID 129313240

IUPAC(E,2E)-5-amino-2-ethylidene-4-propylhept-3-enedinitrile
SMILESC/C=C(C#N)\C=C(/CCC)C(N)CC#N
InChIInChI=1S/C12H17N3/c1-3-5-11(12(15)6-7-13)8-10(4-2)9-14/h4,8,12H,3,5-6,15H2,1-2H3/b10-4+,11-8+
InChIKeyXNHHCSGOXOFZBN-HZLOGALDSA-N
MW203.29 g/mol
LogP2.42
Rot. Bonds5

About (E,2E)-5-amino-2-ethylidene-4-propylhept-3-enedinitrile

(E,2E)-5-amino-2-ethylidene-4-propylhept-3-enedinitrile (PubChem CID 129313240) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is (E,2E)-5-amino-2-ethylidene-4-propylhept-3-enedinitrile.

Molecular Properties

Compound Name(E,2E)-5-amino-2-ethylidene-4-propylhept-3-enedinitrile
PubChem CID129313240
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name(E,2E)-5-amino-2-ethylidene-4-propylhept-3-enedinitrile
SMILESC/C=C(C#N)\C=C(/CCC)C(N)CC#N
InChIInChI=1S/C12H17N3/c1-3-5-11(12(15)6-7-13)8-10(4-2)9-14/h4,8,12H,3,5-6,15H2,1-2H3/b10-4+,11-8+
InChIKeyXNHHCSGOXOFZBN-HZLOGALDSA-N
XLogP2.42
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
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 (E,2E)-5-amino-2-ethylidene-4-propylhept-3-enedinitrile?
The IUPAC name of (E,2E)-5-amino-2-ethylidene-4-propylhept-3-enedinitrile (CID 129313240) is (E,2E)-5-amino-2-ethylidene-4-propylhept-3-enedinitrile.
What is the SMILES notation for (E,2E)-5-amino-2-ethylidene-4-propylhept-3-enedinitrile?
The canonical SMILES for (E,2E)-5-amino-2-ethylidene-4-propylhept-3-enedinitrile is C/C=C(C#N)\C=C(/CCC)C(N)CC#N.
What is the InChIKey of (E,2E)-5-amino-2-ethylidene-4-propylhept-3-enedinitrile?
The InChIKey is XNHHCSGOXOFZBN-HZLOGALDSA-N. The full InChI is InChI=1S/C12H17N3/c1-3-5-11(12(15)6-7-13)8-10(4-2)9-14/h4,8,12H,3,5-6,15H2,1-2H3/b10-4+,11-8+.
What are the key properties of (E,2E)-5-amino-2-ethylidene-4-propylhept-3-enedinitrile?
(E,2E)-5-amino-2-ethylidene-4-propylhept-3-enedinitrile has a molecular weight of 203.29 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-5-amino-2-ethylidene-4-propylhept-3-enedinitrile is sourced from PubChem (CID 129313240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).