2-(1-cyanoethenylamino)butanedinitrile

C7H6N4 — CID 571644

IUPAC2-(1-cyanoethenylamino)butanedinitrile
SMILESC=C(C#N)NC(C#N)CC#N
InChIInChI=1S/C7H6N4/c1-6(4-9)11-7(5-10)2-3-8/h7,11H,1-2H2
InChIKeyCMXASSCGWSLCKQ-UHFFFAOYSA-N
MW146.15 g/mol
LogP0.42
Rot. Bonds3

About 2-(1-cyanoethenylamino)butanedinitrile

2-(1-cyanoethenylamino)butanedinitrile (PubChem CID 571644) has the molecular formula C7H6N4 and a molecular weight of 146.15 g/mol. Its IUPAC name is 2-(1-cyanoethenylamino)butanedinitrile.

Molecular Properties

Compound Name2-(1-cyanoethenylamino)butanedinitrile
PubChem CID571644
Molecular FormulaC7H6N4
Molecular Weight146.15 g/mol
Exact Mass146.06
IUPAC Name2-(1-cyanoethenylamino)butanedinitrile
SMILESC=C(C#N)NC(C#N)CC#N
InChIInChI=1S/C7H6N4/c1-6(4-9)11-7(5-10)2-3-8/h7,11H,1-2H2
InChIKeyCMXASSCGWSLCKQ-UHFFFAOYSA-N
XLogP0.42
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.15
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyanoethenylamino)butanedinitrile?
The IUPAC name of 2-(1-cyanoethenylamino)butanedinitrile (CID 571644) is 2-(1-cyanoethenylamino)butanedinitrile.
What is the SMILES notation for 2-(1-cyanoethenylamino)butanedinitrile?
The canonical SMILES for 2-(1-cyanoethenylamino)butanedinitrile is C=C(C#N)NC(C#N)CC#N.
What is the InChIKey of 2-(1-cyanoethenylamino)butanedinitrile?
The InChIKey is CMXASSCGWSLCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4/c1-6(4-9)11-7(5-10)2-3-8/h7,11H,1-2H2.
What are the key properties of 2-(1-cyanoethenylamino)butanedinitrile?
2-(1-cyanoethenylamino)butanedinitrile has a molecular weight of 146.15 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyanoethenylamino)butanedinitrile is sourced from PubChem (CID 571644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).