N-acetyl-2-cyanoaziridine-1-carboxamide;N-methylmethanamine

C8H14N4O2 — CID 21162005

IUPACN-acetyl-2-cyanoaziridine-1-carboxamide;N-methylmethanamine
SMILESCC(=O)NC(=O)N1CC1C#N.CNC
InChIInChI=1S/C6H7N3O2.C2H7N/c1-4(10)8-6(11)9-3-5(9)2-7;1-3-2/h5H,3H2,1H3,(H,8,10,11);3H,1-2H3
InChIKeyJTCIWHAQGDMAQC-UHFFFAOYSA-N
MW198.23 g/mol
LogP-0.71
Rot. Bonds

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

N-acetyl-2-cyanoaziridine-1-carboxamide;N-methylmethanamine (PubChem CID 21162005) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is N-acetyl-2-cyanoaziridine-1-carboxamide;N-methylmethanamine.

Molecular Properties

Compound NameN-acetyl-2-cyanoaziridine-1-carboxamide;N-methylmethanamine
PubChem CID21162005
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC NameN-acetyl-2-cyanoaziridine-1-carboxamide;N-methylmethanamine
SMILESCC(=O)NC(=O)N1CC1C#N.CNC
InChIInChI=1S/C6H7N3O2.C2H7N/c1-4(10)8-6(11)9-3-5(9)2-7;1-3-2/h5H,3H2,1H3,(H,8,10,11);3H,1-2H3
InChIKeyJTCIWHAQGDMAQC-UHFFFAOYSA-N
XLogP-0.71
TPSA85.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
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 N-acetyl-2-cyanoaziridine-1-carboxamide;N-methylmethanamine?
The IUPAC name of N-acetyl-2-cyanoaziridine-1-carboxamide;N-methylmethanamine (CID 21162005) is N-acetyl-2-cyanoaziridine-1-carboxamide;N-methylmethanamine.
What is the SMILES notation for N-acetyl-2-cyanoaziridine-1-carboxamide;N-methylmethanamine?
The canonical SMILES for N-acetyl-2-cyanoaziridine-1-carboxamide;N-methylmethanamine is CC(=O)NC(=O)N1CC1C#N.CNC.
What is the InChIKey of N-acetyl-2-cyanoaziridine-1-carboxamide;N-methylmethanamine?
The InChIKey is JTCIWHAQGDMAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O2.C2H7N/c1-4(10)8-6(11)9-3-5(9)2-7;1-3-2/h5H,3H2,1H3,(H,8,10,11);3H,1-2H3.
What are the key properties of N-acetyl-2-cyanoaziridine-1-carboxamide;N-methylmethanamine?
N-acetyl-2-cyanoaziridine-1-carboxamide;N-methylmethanamine has a molecular weight of 198.23 g/mol, XLogP of -0.71, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-2-cyanoaziridine-1-carboxamide;N-methylmethanamine is sourced from PubChem (CID 21162005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).