1-[(E)-[(E)-but-2-enylidene]amino]ethenyl-cyanocyanamide

C8H8N4 — CID 139911972

IUPAC1-[(E)-[(E)-but-2-enylidene]amino]ethenyl-cyanocyanamide
SMILESC=C(/N=C/C=C/C)N(C#N)C#N
InChIInChI=1S/C8H8N4/c1-3-4-5-11-8(2)12(6-9)7-10/h3-5H,2H2,1H3/b4-3+,11-5+
InChIKeyXGPJMVVRTFLJMU-ZHBGKXFASA-N
MW160.18 g/mol
LogP1.37
Rot. Bonds3

About 1-[(E)-[(E)-but-2-enylidene]amino]ethenyl-cyanocyanamide

1-[(E)-[(E)-but-2-enylidene]amino]ethenyl-cyanocyanamide (PubChem CID 139911972) has the molecular formula C8H8N4 and a molecular weight of 160.18 g/mol. Its IUPAC name is 1-[(E)-[(E)-but-2-enylidene]amino]ethenyl-cyanocyanamide.

Molecular Properties

Compound Name1-[(E)-[(E)-but-2-enylidene]amino]ethenyl-cyanocyanamide
PubChem CID139911972
Molecular FormulaC8H8N4
Molecular Weight160.18 g/mol
Exact Mass160.07
IUPAC Name1-[(E)-[(E)-but-2-enylidene]amino]ethenyl-cyanocyanamide
SMILESC=C(/N=C/C=C/C)N(C#N)C#N
InChIInChI=1S/C8H8N4/c1-3-4-5-11-8(2)12(6-9)7-10/h3-5H,2H2,1H3/b4-3+,11-5+
InChIKeyXGPJMVVRTFLJMU-ZHBGKXFASA-N
XLogP1.37
TPSA63.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(E)-but-2-enylidene]amino]ethenyl-cyanocyanamide?
The IUPAC name of 1-[(E)-[(E)-but-2-enylidene]amino]ethenyl-cyanocyanamide (CID 139911972) is 1-[(E)-[(E)-but-2-enylidene]amino]ethenyl-cyanocyanamide.
What is the SMILES notation for 1-[(E)-[(E)-but-2-enylidene]amino]ethenyl-cyanocyanamide?
The canonical SMILES for 1-[(E)-[(E)-but-2-enylidene]amino]ethenyl-cyanocyanamide is C=C(/N=C/C=C/C)N(C#N)C#N.
What is the InChIKey of 1-[(E)-[(E)-but-2-enylidene]amino]ethenyl-cyanocyanamide?
The InChIKey is XGPJMVVRTFLJMU-ZHBGKXFASA-N. The full InChI is InChI=1S/C8H8N4/c1-3-4-5-11-8(2)12(6-9)7-10/h3-5H,2H2,1H3/b4-3+,11-5+.
What are the key properties of 1-[(E)-[(E)-but-2-enylidene]amino]ethenyl-cyanocyanamide?
1-[(E)-[(E)-but-2-enylidene]amino]ethenyl-cyanocyanamide has a molecular weight of 160.18 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(E)-but-2-enylidene]amino]ethenyl-cyanocyanamide is sourced from PubChem (CID 139911972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).