3-amino-2-nitro-N-(2-oxopiperidin-3-yl)benzamide

C12H14N4O4 — CID 115548625

IUPAC3-amino-2-nitro-N-(2-oxopiperidin-3-yl)benzamide
SMILESNc1cccc(C(=O)NC2CCCNC2=O)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O4/c13-8-4-1-3-7(10(8)16(19)20)11(17)15-9-5-2-6-14-12(9)18/h1,3-4,9H,2,5-6,13H2,(H,14,18)(H,15,17)
InChIKeyJHKGPECBWJBHFK-UHFFFAOYSA-N
MW278.27 g/mol
LogP0.19
Rot. Bonds3

About 3-amino-2-nitro-N-(2-oxopiperidin-3-yl)benzamide

3-amino-2-nitro-N-(2-oxopiperidin-3-yl)benzamide (PubChem CID 115548625) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 3-amino-2-nitro-N-(2-oxopiperidin-3-yl)benzamide.

Molecular Properties

Compound Name3-amino-2-nitro-N-(2-oxopiperidin-3-yl)benzamide
PubChem CID115548625
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name3-amino-2-nitro-N-(2-oxopiperidin-3-yl)benzamide
SMILESNc1cccc(C(=O)NC2CCCNC2=O)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O4/c13-8-4-1-3-7(10(8)16(19)20)11(17)15-9-5-2-6-14-12(9)18/h1,3-4,9H,2,5-6,13H2,(H,14,18)(H,15,17)
InChIKeyJHKGPECBWJBHFK-UHFFFAOYSA-N
XLogP0.19
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-2-nitro-N-(2-oxopiperidin-3-yl)benzamide 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 3-amino-2-nitro-N-(2-oxopiperidin-3-yl)benzamide?
The IUPAC name of 3-amino-2-nitro-N-(2-oxopiperidin-3-yl)benzamide (CID 115548625) is 3-amino-2-nitro-N-(2-oxopiperidin-3-yl)benzamide.
What is the SMILES notation for 3-amino-2-nitro-N-(2-oxopiperidin-3-yl)benzamide?
The canonical SMILES for 3-amino-2-nitro-N-(2-oxopiperidin-3-yl)benzamide is Nc1cccc(C(=O)NC2CCCNC2=O)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-2-nitro-N-(2-oxopiperidin-3-yl)benzamide?
The InChIKey is JHKGPECBWJBHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c13-8-4-1-3-7(10(8)16(19)20)11(17)15-9-5-2-6-14-12(9)18/h1,3-4,9H,2,5-6,13H2,(H,14,18)(H,15,17).
What are the key properties of 3-amino-2-nitro-N-(2-oxopiperidin-3-yl)benzamide?
3-amino-2-nitro-N-(2-oxopiperidin-3-yl)benzamide has a molecular weight of 278.27 g/mol, XLogP of 0.19, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-nitro-N-(2-oxopiperidin-3-yl)benzamide is sourced from PubChem (CID 115548625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).