(E)-2-[(1-cyano-3-methylbut-2-enyl)amino]but-2-enedinitrile

C10H10N4 — CID 5366208

IUPAC(E)-2-[(1-cyano-3-methylbut-2-enyl)amino]but-2-enedinitrile
SMILESCC(C)=CC(C#N)N/C(C#N)=C/C#N
InChIInChI=1S/C10H10N4/c1-8(2)5-10(7-13)14-9(6-12)3-4-11/h3,5,10,14H,1-2H3/b9-3+
InChIKeyUMGWMSLCUHPPHS-YCRREMRBSA-N
MW186.22 g/mol
LogP1.37
Rot. Bonds3

About (E)-2-[(1-cyano-3-methylbut-2-enyl)amino]but-2-enedinitrile

(E)-2-[(1-cyano-3-methylbut-2-enyl)amino]but-2-enedinitrile (PubChem CID 5366208) has the molecular formula C10H10N4 and a molecular weight of 186.22 g/mol. Its IUPAC name is (E)-2-[(1-cyano-3-methylbut-2-enyl)amino]but-2-enedinitrile.

Molecular Properties

Compound Name(E)-2-[(1-cyano-3-methylbut-2-enyl)amino]but-2-enedinitrile
PubChem CID5366208
Molecular FormulaC10H10N4
Molecular Weight186.22 g/mol
Exact Mass186.09
IUPAC Name(E)-2-[(1-cyano-3-methylbut-2-enyl)amino]but-2-enedinitrile
SMILESCC(C)=CC(C#N)N/C(C#N)=C/C#N
InChIInChI=1S/C10H10N4/c1-8(2)5-10(7-13)14-9(6-12)3-4-11/h3,5,10,14H,1-2H3/b9-3+
InChIKeyUMGWMSLCUHPPHS-YCRREMRBSA-N
XLogP1.37
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.22
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-2-[(1-cyano-3-methylbut-2-enyl)amino]but-2-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)-2-[(1-cyano-3-methylbut-2-enyl)amino]but-2-enedinitrile?
The IUPAC name of (E)-2-[(1-cyano-3-methylbut-2-enyl)amino]but-2-enedinitrile (CID 5366208) is (E)-2-[(1-cyano-3-methylbut-2-enyl)amino]but-2-enedinitrile.
What is the SMILES notation for (E)-2-[(1-cyano-3-methylbut-2-enyl)amino]but-2-enedinitrile?
The canonical SMILES for (E)-2-[(1-cyano-3-methylbut-2-enyl)amino]but-2-enedinitrile is CC(C)=CC(C#N)N/C(C#N)=C/C#N.
What is the InChIKey of (E)-2-[(1-cyano-3-methylbut-2-enyl)amino]but-2-enedinitrile?
The InChIKey is UMGWMSLCUHPPHS-YCRREMRBSA-N. The full InChI is InChI=1S/C10H10N4/c1-8(2)5-10(7-13)14-9(6-12)3-4-11/h3,5,10,14H,1-2H3/b9-3+.
What are the key properties of (E)-2-[(1-cyano-3-methylbut-2-enyl)amino]but-2-enedinitrile?
(E)-2-[(1-cyano-3-methylbut-2-enyl)amino]but-2-enedinitrile has a molecular weight of 186.22 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(1-cyano-3-methylbut-2-enyl)amino]but-2-enedinitrile is sourced from PubChem (CID 5366208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).