[2-carbamoyl-5-(2-cyanoaziridin-1-yl)phenyl] acetate

C12H11N3O3 — CID 90941287

IUPAC[2-carbamoyl-5-(2-cyanoaziridin-1-yl)phenyl] acetate
SMILESCC(=O)Oc1cc(N2CC2C#N)ccc1C(N)=O
InChIInChI=1S/C12H11N3O3/c1-7(16)18-11-4-8(15-6-9(15)5-13)2-3-10(11)12(14)17/h2-4,9H,6H2,1H3,(H2,14,17)
InChIKeyZKPVUYJDLCEAEZ-UHFFFAOYSA-N
MW245.24 g/mol
LogP0.42
Rot. Bonds3

About [2-carbamoyl-5-(2-cyanoaziridin-1-yl)phenyl] acetate

[2-carbamoyl-5-(2-cyanoaziridin-1-yl)phenyl] acetate (PubChem CID 90941287) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is [2-carbamoyl-5-(2-cyanoaziridin-1-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-carbamoyl-5-(2-cyanoaziridin-1-yl)phenyl] acetate
PubChem CID90941287
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name[2-carbamoyl-5-(2-cyanoaziridin-1-yl)phenyl] acetate
SMILESCC(=O)Oc1cc(N2CC2C#N)ccc1C(N)=O
InChIInChI=1S/C12H11N3O3/c1-7(16)18-11-4-8(15-6-9(15)5-13)2-3-10(11)12(14)17/h2-4,9H,6H2,1H3,(H2,14,17)
InChIKeyZKPVUYJDLCEAEZ-UHFFFAOYSA-N
XLogP0.42
TPSA96.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-carbamoyl-5-(2-cyanoaziridin-1-yl)phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-carbamoyl-5-(2-cyanoaziridin-1-yl)phenyl] acetate?
The IUPAC name of [2-carbamoyl-5-(2-cyanoaziridin-1-yl)phenyl] acetate (CID 90941287) is [2-carbamoyl-5-(2-cyanoaziridin-1-yl)phenyl] acetate.
What is the SMILES notation for [2-carbamoyl-5-(2-cyanoaziridin-1-yl)phenyl] acetate?
The canonical SMILES for [2-carbamoyl-5-(2-cyanoaziridin-1-yl)phenyl] acetate is CC(=O)Oc1cc(N2CC2C#N)ccc1C(N)=O.
What is the InChIKey of [2-carbamoyl-5-(2-cyanoaziridin-1-yl)phenyl] acetate?
The InChIKey is ZKPVUYJDLCEAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-7(16)18-11-4-8(15-6-9(15)5-13)2-3-10(11)12(14)17/h2-4,9H,6H2,1H3,(H2,14,17).
What are the key properties of [2-carbamoyl-5-(2-cyanoaziridin-1-yl)phenyl] acetate?
[2-carbamoyl-5-(2-cyanoaziridin-1-yl)phenyl] acetate has a molecular weight of 245.24 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-carbamoyl-5-(2-cyanoaziridin-1-yl)phenyl] acetate is sourced from PubChem (CID 90941287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).