N-[2-(4-chlorophenyl)acetyl]-2-cyanoaziridine-1-carboxamide

C12H10ClN3O2 — CID 21162051

IUPACN-[2-(4-chlorophenyl)acetyl]-2-cyanoaziridine-1-carboxamide
SMILESN#CC1CN1C(=O)NC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H10ClN3O2/c13-9-3-1-8(2-4-9)5-11(17)15-12(18)16-7-10(16)6-14/h1-4,10H,5,7H2,(H,15,17,18)
InChIKeyUFVFJOILRSBQGP-UHFFFAOYSA-N
MW263.68 g/mol
LogP1.33
Rot. Bonds2

About N-[2-(4-chlorophenyl)acetyl]-2-cyanoaziridine-1-carboxamide

N-[2-(4-chlorophenyl)acetyl]-2-cyanoaziridine-1-carboxamide (PubChem CID 21162051) has the molecular formula C12H10ClN3O2 and a molecular weight of 263.68 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)acetyl]-2-cyanoaziridine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)acetyl]-2-cyanoaziridine-1-carboxamide
PubChem CID21162051
Molecular FormulaC12H10ClN3O2
Molecular Weight263.68 g/mol
Exact Mass263.05
IUPAC NameN-[2-(4-chlorophenyl)acetyl]-2-cyanoaziridine-1-carboxamide
SMILESN#CC1CN1C(=O)NC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H10ClN3O2/c13-9-3-1-8(2-4-9)5-11(17)15-12(18)16-7-10(16)6-14/h1-4,10H,5,7H2,(H,15,17,18)
InChIKeyUFVFJOILRSBQGP-UHFFFAOYSA-N
XLogP1.33
TPSA72.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 51.33
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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Related Compounds

2-cyano-N-(2-methylsulfonylacetyl)aziridine-1-carboxamide
CID 21161984
2-cyano-N-(furan-2-carbonyl)aziridine-1-carboxamide
CID 21161921
2-(4-chlorophenyl)-N-(cyanomethyl)acetamide
CID 4630629
2-(4-chlorophenyl)-N-[cyano(cyclopropyl)methyl]acetamide
CID 63822496
2-cyano-N-(4-methoxybenzoyl)aziridine-1-carboxamide
CID 21161957
2-(4-chlorophenyl)-N-(1-cyanocyclopentyl)acetamide
CID 60659352
N'-(2-chloroacetyl)-2-(4-chlorophenyl)acetohydrazide
CID 82121554
2-cyano-N-[3-(5-methylsulfonylfuran-2-yl)prop-2-enoyl]aziridine-1-carboxamide
CID 54088021
2-chloro-N-[2-(4-chlorophenyl)acetyl]propanamide
CID 163857832
2-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]acetamide
CID 46587399
2-(4-chlorophenyl)-N-pyrrolidin-3-ylacetamide
CID 62379159
2-(4-chlorophenyl)-N-(2-cyano-3,3-dimethylbutan-2-yl)acetamide
CID 15457246

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)acetyl]-2-cyanoaziridine-1-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)acetyl]-2-cyanoaziridine-1-carboxamide (CID 21162051) is N-[2-(4-chlorophenyl)acetyl]-2-cyanoaziridine-1-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)acetyl]-2-cyanoaziridine-1-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)acetyl]-2-cyanoaziridine-1-carboxamide is N#CC1CN1C(=O)NC(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)acetyl]-2-cyanoaziridine-1-carboxamide?
The InChIKey is UFVFJOILRSBQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2/c13-9-3-1-8(2-4-9)5-11(17)15-12(18)16-7-10(16)6-14/h1-4,10H,5,7H2,(H,15,17,18).
What are the key properties of N-[2-(4-chlorophenyl)acetyl]-2-cyanoaziridine-1-carboxamide?
N-[2-(4-chlorophenyl)acetyl]-2-cyanoaziridine-1-carboxamide has a molecular weight of 263.68 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)acetyl]-2-cyanoaziridine-1-carboxamide is sourced from PubChem (CID 21162051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).