2-bromo-N-(2-methylpiperidin-3-yl)-5-nitrobenzamide

C13H16BrN3O3 — CID 114694983

IUPAC2-bromo-N-(2-methylpiperidin-3-yl)-5-nitrobenzamide
SMILESCC1NCCCC1NC(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C13H16BrN3O3/c1-8-12(3-2-6-15-8)16-13(18)10-7-9(17(19)20)4-5-11(10)14/h4-5,7-8,12,15H,2-3,6H2,1H3,(H,16,18)
InChIKeyNCLQHISVKJRENF-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.23
Rot. Bonds3

About 2-bromo-N-(2-methylpiperidin-3-yl)-5-nitrobenzamide

2-bromo-N-(2-methylpiperidin-3-yl)-5-nitrobenzamide (PubChem CID 114694983) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is 2-bromo-N-(2-methylpiperidin-3-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-bromo-N-(2-methylpiperidin-3-yl)-5-nitrobenzamide
PubChem CID114694983
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC Name2-bromo-N-(2-methylpiperidin-3-yl)-5-nitrobenzamide
SMILESCC1NCCCC1NC(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C13H16BrN3O3/c1-8-12(3-2-6-15-8)16-13(18)10-7-9(17(19)20)4-5-11(10)14/h4-5,7-8,12,15H,2-3,6H2,1H3,(H,16,18)
InChIKeyNCLQHISVKJRENF-UHFFFAOYSA-N
XLogP2.23
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.23
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-methyl-N-(2-methylpiperidin-3-yl)-5-nitrobenzamide;hydrochloride
CID 120577307
2-methyl-N-(2-methylpiperidin-3-yl)-4-nitrobenzamide
CID 114694987
2-methyl-N-(2-methylpiperidin-3-yl)-5-nitropyridine-3-carboxamide
CID 120574886
N-(2-methylpiperidin-3-yl)-2-(3-nitrophenyl)acetamide
CID 114695003
2-bromo-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 104971622
2-bromo-4-chloro-N-(2-methylpiperidin-3-yl)benzamide
CID 106813439
4-amino-N-(2-methylpiperidin-3-yl)-3-nitrobenzamide;hydrochloride
CID 120576187
4-bromo-3-fluoro-N-(2-methylpiperidin-3-yl)benzamide
CID 114695015
2-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80609434
5-bromo-2-fluoro-N-(2-methylpiperidin-3-yl)benzamide
CID 114694893
2-amino-N-(2-methylcyclopropyl)-5-nitrobenzamide
CID 62410185
N-(2-methylpiperidin-3-yl)-2-(4-nitrophenyl)sulfanylpropanamide;hydrochloride
CID 120576059

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-methylpiperidin-3-yl)-5-nitrobenzamide?
The IUPAC name of 2-bromo-N-(2-methylpiperidin-3-yl)-5-nitrobenzamide (CID 114694983) is 2-bromo-N-(2-methylpiperidin-3-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-bromo-N-(2-methylpiperidin-3-yl)-5-nitrobenzamide?
The canonical SMILES for 2-bromo-N-(2-methylpiperidin-3-yl)-5-nitrobenzamide is CC1NCCCC1NC(=O)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-bromo-N-(2-methylpiperidin-3-yl)-5-nitrobenzamide?
The InChIKey is NCLQHISVKJRENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c1-8-12(3-2-6-15-8)16-13(18)10-7-9(17(19)20)4-5-11(10)14/h4-5,7-8,12,15H,2-3,6H2,1H3,(H,16,18).
What are the key properties of 2-bromo-N-(2-methylpiperidin-3-yl)-5-nitrobenzamide?
2-bromo-N-(2-methylpiperidin-3-yl)-5-nitrobenzamide has a molecular weight of 342.19 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-methylpiperidin-3-yl)-5-nitrobenzamide is sourced from PubChem (CID 114694983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).