N-acetyl-2-cyanoaziridine-1-carboxamide

C6H7N3O2 — CID 21161968

IUPACN-acetyl-2-cyanoaziridine-1-carboxamide
SMILESCC(=O)NC(=O)N1CC1C#N
InChIInChI=1S/C6H7N3O2/c1-4(10)8-6(11)9-3-5(9)2-7/h5H,3H2,1H3,(H,8,10,11)
InChIKeyCKOMYBIIDNQZOB-UHFFFAOYSA-N
MW153.14 g/mol
LogP-0.55
Rot. Bonds

About N-acetyl-2-cyanoaziridine-1-carboxamide

N-acetyl-2-cyanoaziridine-1-carboxamide (PubChem CID 21161968) has the molecular formula C6H7N3O2 and a molecular weight of 153.14 g/mol. Its IUPAC name is N-acetyl-2-cyanoaziridine-1-carboxamide.

Molecular Properties

Compound NameN-acetyl-2-cyanoaziridine-1-carboxamide
PubChem CID21161968
Molecular FormulaC6H7N3O2
Molecular Weight153.14 g/mol
Exact Mass153.05
IUPAC NameN-acetyl-2-cyanoaziridine-1-carboxamide
SMILESCC(=O)NC(=O)N1CC1C#N
InChIInChI=1S/C6H7N3O2/c1-4(10)8-6(11)9-3-5(9)2-7/h5H,3H2,1H3,(H,8,10,11)
InChIKeyCKOMYBIIDNQZOB-UHFFFAOYSA-N
XLogP-0.55
TPSA72.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-acetyl-2-cyanoaziridine-1-carboxamide?
The IUPAC name of N-acetyl-2-cyanoaziridine-1-carboxamide (CID 21161968) is N-acetyl-2-cyanoaziridine-1-carboxamide.
What is the SMILES notation for N-acetyl-2-cyanoaziridine-1-carboxamide?
The canonical SMILES for N-acetyl-2-cyanoaziridine-1-carboxamide is CC(=O)NC(=O)N1CC1C#N.
What is the InChIKey of N-acetyl-2-cyanoaziridine-1-carboxamide?
The InChIKey is CKOMYBIIDNQZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O2/c1-4(10)8-6(11)9-3-5(9)2-7/h5H,3H2,1H3,(H,8,10,11).
What are the key properties of N-acetyl-2-cyanoaziridine-1-carboxamide?
N-acetyl-2-cyanoaziridine-1-carboxamide has a molecular weight of 153.14 g/mol, XLogP of -0.55, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-2-cyanoaziridine-1-carboxamide is sourced from PubChem (CID 21161968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).