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'}

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Related Compounds

1-N-[(3S)-2-oxopiperidin-3-yl]-2-N-[(3R)-2-oxopiperidin-3-yl]benzene-1,2-dicarboxamide
CID 26791100
3-amino-N-cyclohexyl-2-nitrobenzamide
CID 115548193
2,3-dihydroxy-N-(2-oxopiperidin-3-yl)benzamide
CID 114344266
2-nitro-3-[(2-oxopiperidin-3-yl)amino]benzoic acid
CID 115542394
2-chloro-N-(2-oxopiperidin-3-yl)benzamide
CID 47478270
3-amino-N-(2-methylcyclopentyl)-2-nitrobenzamide
CID 115549026
3-amino-N-(2-oxopiperidin-3-yl)pyridine-2-carboxamide
CID 113447702
2-amino-5-fluoro-N-(2-oxoazepan-3-yl)benzamide
CID 43704077
2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]benzoic acid
CID 6930768
3-amino-2-[(2-oxopiperidin-3-yl)amino]benzamide
CID 112578755
3-amino-N-(2-bicyclo[2.2.1]heptanyl)-2-nitrobenzamide
CID 115549152
4-methyl-2-nitro-N-(2-oxoazepan-3-yl)-3-phenylmethoxybenzamide
CID 564127

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).