1-acetyl-N-(4-nitrophenyl)azetidine-3-carboxamide

C12H13N3O4 — CID 90511424

IUPAC1-acetyl-N-(4-nitrophenyl)azetidine-3-carboxamide
SMILESCC(=O)N1CC(C(=O)Nc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C12H13N3O4/c1-8(16)14-6-9(7-14)12(17)13-10-2-4-11(5-3-10)15(18)19/h2-5,9H,6-7H2,1H3,(H,13,17)
InChIKeyLGTVIJFEUMEZMX-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.01
Rot. Bonds3

About 1-acetyl-N-(4-nitrophenyl)azetidine-3-carboxamide

1-acetyl-N-(4-nitrophenyl)azetidine-3-carboxamide (PubChem CID 90511424) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 1-acetyl-N-(4-nitrophenyl)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-(4-nitrophenyl)azetidine-3-carboxamide
PubChem CID90511424
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name1-acetyl-N-(4-nitrophenyl)azetidine-3-carboxamide
SMILESCC(=O)N1CC(C(=O)Nc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C12H13N3O4/c1-8(16)14-6-9(7-14)12(17)13-10-2-4-11(5-3-10)15(18)19/h2-5,9H,6-7H2,1H3,(H,13,17)
InChIKeyLGTVIJFEUMEZMX-UHFFFAOYSA-N
XLogP1.01
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-acetyl-N-(4-nitrophenyl)azetidine-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

1-acetyl-N-(4-nitrophenyl)piperidine-4-carboxamide
CID 108792167
1-acetyl-N-(4-phenoxyphenyl)azetidine-3-carboxamide
CID 90511634
4-amino-N-(4-nitrophenyl)cyclohexane-1-carboxamide
CID 60848648
1-acetyl-N-(3-fluoro-4-methylphenyl)azetidine-3-carboxamide
CID 90511941
N-[(4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide
CID 3335172
(5R)-5-methyl-N-(4-nitrophenyl)pyrrolidine-3-carboxamide
CID 143474550
(2R)-N-(4-nitrophenyl)-2-piperidin-1-ylpropanamide
CID 7431081
1-acetyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 35345514
N-[(4-nitrophenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924453
N-(4-nitrophenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide
CID 17386361
(3R)-N-(4-nitrophenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7325425
(3R)-1-[(4-nitrophenyl)carbamothioyl]piperidine-3-carboxamide
CID 8628913

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(4-nitrophenyl)azetidine-3-carboxamide?
The IUPAC name of 1-acetyl-N-(4-nitrophenyl)azetidine-3-carboxamide (CID 90511424) is 1-acetyl-N-(4-nitrophenyl)azetidine-3-carboxamide.
What is the SMILES notation for 1-acetyl-N-(4-nitrophenyl)azetidine-3-carboxamide?
The canonical SMILES for 1-acetyl-N-(4-nitrophenyl)azetidine-3-carboxamide is CC(=O)N1CC(C(=O)Nc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 1-acetyl-N-(4-nitrophenyl)azetidine-3-carboxamide?
The InChIKey is LGTVIJFEUMEZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-8(16)14-6-9(7-14)12(17)13-10-2-4-11(5-3-10)15(18)19/h2-5,9H,6-7H2,1H3,(H,13,17).
What are the key properties of 1-acetyl-N-(4-nitrophenyl)azetidine-3-carboxamide?
1-acetyl-N-(4-nitrophenyl)azetidine-3-carboxamide has a molecular weight of 263.25 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-(4-nitrophenyl)azetidine-3-carboxamide is sourced from PubChem (CID 90511424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).