N-[4-(2-cyanoaziridin-1-yl)-4-oxobutyl]acetamide

C9H13N3O2 — CID 23461430

IUPACN-[4-(2-cyanoaziridin-1-yl)-4-oxobutyl]acetamide
SMILESCC(=O)NCCCC(=O)N1CC1C#N
InChIInChI=1S/C9H13N3O2/c1-7(13)11-4-2-3-9(14)12-6-8(12)5-10/h8H,2-4,6H2,1H3,(H,11,13)
InChIKeyMMIROGAREFWNKF-UHFFFAOYSA-N
MW195.22 g/mol
LogP-0.36
Rot. Bonds4

About N-[4-(2-cyanoaziridin-1-yl)-4-oxobutyl]acetamide

N-[4-(2-cyanoaziridin-1-yl)-4-oxobutyl]acetamide (PubChem CID 23461430) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is N-[4-(2-cyanoaziridin-1-yl)-4-oxobutyl]acetamide.

Molecular Properties

Compound NameN-[4-(2-cyanoaziridin-1-yl)-4-oxobutyl]acetamide
PubChem CID23461430
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC NameN-[4-(2-cyanoaziridin-1-yl)-4-oxobutyl]acetamide
SMILESCC(=O)NCCCC(=O)N1CC1C#N
InChIInChI=1S/C9H13N3O2/c1-7(13)11-4-2-3-9(14)12-6-8(12)5-10/h8H,2-4,6H2,1H3,(H,11,13)
InChIKeyMMIROGAREFWNKF-UHFFFAOYSA-N
XLogP-0.36
TPSA72.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyanoaziridin-1-yl)-4-oxobutyl]acetamide?
The IUPAC name of N-[4-(2-cyanoaziridin-1-yl)-4-oxobutyl]acetamide (CID 23461430) is N-[4-(2-cyanoaziridin-1-yl)-4-oxobutyl]acetamide.
What is the SMILES notation for N-[4-(2-cyanoaziridin-1-yl)-4-oxobutyl]acetamide?
The canonical SMILES for N-[4-(2-cyanoaziridin-1-yl)-4-oxobutyl]acetamide is CC(=O)NCCCC(=O)N1CC1C#N.
What is the InChIKey of N-[4-(2-cyanoaziridin-1-yl)-4-oxobutyl]acetamide?
The InChIKey is MMIROGAREFWNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-7(13)11-4-2-3-9(14)12-6-8(12)5-10/h8H,2-4,6H2,1H3,(H,11,13).
What are the key properties of N-[4-(2-cyanoaziridin-1-yl)-4-oxobutyl]acetamide?
N-[4-(2-cyanoaziridin-1-yl)-4-oxobutyl]acetamide has a molecular weight of 195.22 g/mol, XLogP of -0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyanoaziridin-1-yl)-4-oxobutyl]acetamide is sourced from PubChem (CID 23461430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).