2-cyano-N-[2-(dimethylamino)acetyl]aziridine-1-carboxamide

C8H12N4O2 — CID 54469369

IUPAC2-cyano-N-[2-(dimethylamino)acetyl]aziridine-1-carboxamide
SMILESCN(C)CC(=O)NC(=O)N1CC1C#N
InChIInChI=1S/C8H12N4O2/c1-11(2)5-7(13)10-8(14)12-4-6(12)3-9/h6H,4-5H2,1-2H3,(H,10,13,14)
InChIKeyXHEYRFDNOJPUIU-UHFFFAOYSA-N
MW196.21 g/mol
LogP-1.01
Rot. Bonds2

About 2-cyano-N-[2-(dimethylamino)acetyl]aziridine-1-carboxamide

2-cyano-N-[2-(dimethylamino)acetyl]aziridine-1-carboxamide (PubChem CID 54469369) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-cyano-N-[2-(dimethylamino)acetyl]aziridine-1-carboxamide.

Molecular Properties

Compound Name2-cyano-N-[2-(dimethylamino)acetyl]aziridine-1-carboxamide
PubChem CID54469369
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC Name2-cyano-N-[2-(dimethylamino)acetyl]aziridine-1-carboxamide
SMILESCN(C)CC(=O)NC(=O)N1CC1C#N
InChIInChI=1S/C8H12N4O2/c1-11(2)5-7(13)10-8(14)12-4-6(12)3-9/h6H,4-5H2,1-2H3,(H,10,13,14)
InChIKeyXHEYRFDNOJPUIU-UHFFFAOYSA-N
XLogP-1.01
TPSA76.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-1.01
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-(dimethylamino)acetyl]aziridine-1-carboxamide?
The IUPAC name of 2-cyano-N-[2-(dimethylamino)acetyl]aziridine-1-carboxamide (CID 54469369) is 2-cyano-N-[2-(dimethylamino)acetyl]aziridine-1-carboxamide.
What is the SMILES notation for 2-cyano-N-[2-(dimethylamino)acetyl]aziridine-1-carboxamide?
The canonical SMILES for 2-cyano-N-[2-(dimethylamino)acetyl]aziridine-1-carboxamide is CN(C)CC(=O)NC(=O)N1CC1C#N.
What is the InChIKey of 2-cyano-N-[2-(dimethylamino)acetyl]aziridine-1-carboxamide?
The InChIKey is XHEYRFDNOJPUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2/c1-11(2)5-7(13)10-8(14)12-4-6(12)3-9/h6H,4-5H2,1-2H3,(H,10,13,14).
What are the key properties of 2-cyano-N-[2-(dimethylamino)acetyl]aziridine-1-carboxamide?
2-cyano-N-[2-(dimethylamino)acetyl]aziridine-1-carboxamide has a molecular weight of 196.21 g/mol, XLogP of -1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-(dimethylamino)acetyl]aziridine-1-carboxamide is sourced from PubChem (CID 54469369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).