2-cyano-N-(2-cyanoacetyl)aziridine-1-carboxamide

C7H6N4O2 — CID 21162025

IUPAC2-cyano-N-(2-cyanoacetyl)aziridine-1-carboxamide
SMILESN#CCC(=O)NC(=O)N1CC1C#N
InChIInChI=1S/C7H6N4O2/c8-2-1-6(12)10-7(13)11-4-5(11)3-9/h5H,1,4H2,(H,10,12,13)
InChIKeyOQTZITAMQIAMGJ-UHFFFAOYSA-N
MW178.15 g/mol
LogP-0.66
Rot. Bonds1

About 2-cyano-N-(2-cyanoacetyl)aziridine-1-carboxamide

2-cyano-N-(2-cyanoacetyl)aziridine-1-carboxamide (PubChem CID 21162025) has the molecular formula C7H6N4O2 and a molecular weight of 178.15 g/mol. Its IUPAC name is 2-cyano-N-(2-cyanoacetyl)aziridine-1-carboxamide.

Molecular Properties

Compound Name2-cyano-N-(2-cyanoacetyl)aziridine-1-carboxamide
PubChem CID21162025
Molecular FormulaC7H6N4O2
Molecular Weight178.15 g/mol
Exact Mass178.05
IUPAC Name2-cyano-N-(2-cyanoacetyl)aziridine-1-carboxamide
SMILESN#CCC(=O)NC(=O)N1CC1C#N
InChIInChI=1S/C7H6N4O2/c8-2-1-6(12)10-7(13)11-4-5(11)3-9/h5H,1,4H2,(H,10,12,13)
InChIKeyOQTZITAMQIAMGJ-UHFFFAOYSA-N
XLogP-0.66
TPSA96.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2-cyanoacetyl)aziridine-1-carboxamide?
The IUPAC name of 2-cyano-N-(2-cyanoacetyl)aziridine-1-carboxamide (CID 21162025) is 2-cyano-N-(2-cyanoacetyl)aziridine-1-carboxamide.
What is the SMILES notation for 2-cyano-N-(2-cyanoacetyl)aziridine-1-carboxamide?
The canonical SMILES for 2-cyano-N-(2-cyanoacetyl)aziridine-1-carboxamide is N#CCC(=O)NC(=O)N1CC1C#N.
What is the InChIKey of 2-cyano-N-(2-cyanoacetyl)aziridine-1-carboxamide?
The InChIKey is OQTZITAMQIAMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O2/c8-2-1-6(12)10-7(13)11-4-5(11)3-9/h5H,1,4H2,(H,10,12,13).
What are the key properties of 2-cyano-N-(2-cyanoacetyl)aziridine-1-carboxamide?
2-cyano-N-(2-cyanoacetyl)aziridine-1-carboxamide has a molecular weight of 178.15 g/mol, XLogP of -0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2-cyanoacetyl)aziridine-1-carboxamide is sourced from PubChem (CID 21162025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).