2-[(1-cyano-3-methylbut-2-enyl)amino]butanedinitrile

C10H12N4 — CID 533449

IUPAC2-[(1-cyano-3-methylbut-2-enyl)amino]butanedinitrile
SMILESCC(C)=CC(C#N)NC(C#N)CC#N
InChIInChI=1S/C10H12N4/c1-8(2)5-10(7-13)14-9(6-12)3-4-11/h5,9-10,14H,3H2,1-2H3
InChIKeyKCASWVWINQCKOD-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.24
Rot. Bonds4

About 2-[(1-cyano-3-methylbut-2-enyl)amino]butanedinitrile

2-[(1-cyano-3-methylbut-2-enyl)amino]butanedinitrile (PubChem CID 533449) has the molecular formula C10H12N4 and a molecular weight of 188.23 g/mol. Its IUPAC name is 2-[(1-cyano-3-methylbut-2-enyl)amino]butanedinitrile.

Molecular Properties

Compound Name2-[(1-cyano-3-methylbut-2-enyl)amino]butanedinitrile
PubChem CID533449
Molecular FormulaC10H12N4
Molecular Weight188.23 g/mol
Exact Mass188.11
IUPAC Name2-[(1-cyano-3-methylbut-2-enyl)amino]butanedinitrile
SMILESCC(C)=CC(C#N)NC(C#N)CC#N
InChIInChI=1S/C10H12N4/c1-8(2)5-10(7-13)14-9(6-12)3-4-11/h5,9-10,14H,3H2,1-2H3
InChIKeyKCASWVWINQCKOD-UHFFFAOYSA-N
XLogP1.24
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyano-3-methylbut-2-enyl)amino]butanedinitrile?
The IUPAC name of 2-[(1-cyano-3-methylbut-2-enyl)amino]butanedinitrile (CID 533449) is 2-[(1-cyano-3-methylbut-2-enyl)amino]butanedinitrile.
What is the SMILES notation for 2-[(1-cyano-3-methylbut-2-enyl)amino]butanedinitrile?
The canonical SMILES for 2-[(1-cyano-3-methylbut-2-enyl)amino]butanedinitrile is CC(C)=CC(C#N)NC(C#N)CC#N.
What is the InChIKey of 2-[(1-cyano-3-methylbut-2-enyl)amino]butanedinitrile?
The InChIKey is KCASWVWINQCKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4/c1-8(2)5-10(7-13)14-9(6-12)3-4-11/h5,9-10,14H,3H2,1-2H3.
What are the key properties of 2-[(1-cyano-3-methylbut-2-enyl)amino]butanedinitrile?
2-[(1-cyano-3-methylbut-2-enyl)amino]butanedinitrile has a molecular weight of 188.23 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyano-3-methylbut-2-enyl)amino]butanedinitrile is sourced from PubChem (CID 533449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).