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

C10H13N3 — CID 126663516

IUPAC(E,2E)-5-amino-2-ethylidene-4-methylhept-3-enedinitrile
SMILESC/C=C(C#N)\C=C(/C)C(N)CC#N
InChIInChI=1S/C10H13N3/c1-3-9(7-12)6-8(2)10(13)4-5-11/h3,6,10H,4,13H2,1-2H3/b8-6+,9-3+
InChIKeyCBZNSFKCZPIDFQ-YMUMLDCZSA-N
MW175.23 g/mol
LogP1.64
Rot. Bonds3

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

(E,2E)-5-amino-2-ethylidene-4-methylhept-3-enedinitrile (PubChem CID 126663516) has the molecular formula C10H13N3 and a molecular weight of 175.23 g/mol. Its IUPAC name is (E,2E)-5-amino-2-ethylidene-4-methylhept-3-enedinitrile.

Molecular Properties

Compound Name(E,2E)-5-amino-2-ethylidene-4-methylhept-3-enedinitrile
PubChem CID126663516
Molecular FormulaC10H13N3
Molecular Weight175.23 g/mol
Exact Mass175.11
IUPAC Name(E,2E)-5-amino-2-ethylidene-4-methylhept-3-enedinitrile
SMILESC/C=C(C#N)\C=C(/C)C(N)CC#N
InChIInChI=1S/C10H13N3/c1-3-9(7-12)6-8(2)10(13)4-5-11/h3,6,10H,4,13H2,1-2H3/b8-6+,9-3+
InChIKeyCBZNSFKCZPIDFQ-YMUMLDCZSA-N
XLogP1.64
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.64
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'}

Analyze (E,2E)-5-amino-2-ethylidene-4-methylhept-3-enedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,2E)-5-amino-2-ethylidene-4-methylhept-3-enedinitrile?
The IUPAC name of (E,2E)-5-amino-2-ethylidene-4-methylhept-3-enedinitrile (CID 126663516) is (E,2E)-5-amino-2-ethylidene-4-methylhept-3-enedinitrile.
What is the SMILES notation for (E,2E)-5-amino-2-ethylidene-4-methylhept-3-enedinitrile?
The canonical SMILES for (E,2E)-5-amino-2-ethylidene-4-methylhept-3-enedinitrile is C/C=C(C#N)\C=C(/C)C(N)CC#N.
What is the InChIKey of (E,2E)-5-amino-2-ethylidene-4-methylhept-3-enedinitrile?
The InChIKey is CBZNSFKCZPIDFQ-YMUMLDCZSA-N. The full InChI is InChI=1S/C10H13N3/c1-3-9(7-12)6-8(2)10(13)4-5-11/h3,6,10H,4,13H2,1-2H3/b8-6+,9-3+.
What are the key properties of (E,2E)-5-amino-2-ethylidene-4-methylhept-3-enedinitrile?
(E,2E)-5-amino-2-ethylidene-4-methylhept-3-enedinitrile has a molecular weight of 175.23 g/mol, XLogP of 1.64, 3 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-methylhept-3-enedinitrile is sourced from PubChem (CID 126663516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).