N-(4-nitrophenyl)aziridine-1-carboxamide

C9H9N3O3 — CID 19281

IUPACN-(4-nitrophenyl)aziridine-1-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)N1CC1
InChIInChI=1S/C9H9N3O3/c13-9(11-5-6-11)10-7-1-3-8(4-2-7)12(14)15/h1-4H,5-6H2,(H,10,13)
InChIKeyDFLQWHHEKWANDH-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.44
Rot. Bonds2

About N-(4-nitrophenyl)aziridine-1-carboxamide

N-(4-nitrophenyl)aziridine-1-carboxamide (PubChem CID 19281) has the molecular formula C9H9N3O3 and a molecular weight of 207.19 g/mol. Its IUPAC name is N-(4-nitrophenyl)aziridine-1-carboxamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)aziridine-1-carboxamide
PubChem CID19281
Molecular FormulaC9H9N3O3
Molecular Weight207.19 g/mol
Exact Mass207.06
IUPAC NameN-(4-nitrophenyl)aziridine-1-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)N1CC1
InChIInChI=1S/C9H9N3O3/c13-9(11-5-6-11)10-7-1-3-8(4-2-7)12(14)15/h1-4H,5-6H2,(H,10,13)
InChIKeyDFLQWHHEKWANDH-UHFFFAOYSA-N
XLogP1.44
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-(4-nitrophenyl)aziridine-1-carboxamide 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 N-(4-nitrophenyl)aziridine-1-carboxamide?
The IUPAC name of N-(4-nitrophenyl)aziridine-1-carboxamide (CID 19281) is N-(4-nitrophenyl)aziridine-1-carboxamide.
What is the SMILES notation for N-(4-nitrophenyl)aziridine-1-carboxamide?
The canonical SMILES for N-(4-nitrophenyl)aziridine-1-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1)N1CC1.
What is the InChIKey of N-(4-nitrophenyl)aziridine-1-carboxamide?
The InChIKey is DFLQWHHEKWANDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3/c13-9(11-5-6-11)10-7-1-3-8(4-2-7)12(14)15/h1-4H,5-6H2,(H,10,13).
What are the key properties of N-(4-nitrophenyl)aziridine-1-carboxamide?
N-(4-nitrophenyl)aziridine-1-carboxamide has a molecular weight of 207.19 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)aziridine-1-carboxamide is sourced from PubChem (CID 19281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).