N-(2-bromo-4-nitrophenyl)-2-methylpiperidine-4-carboxamide

C13H16BrN3O3 — CID 106739083

IUPACN-(2-bromo-4-nitrophenyl)-2-methylpiperidine-4-carboxamide
SMILESCC1CC(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)CCN1
InChIInChI=1S/C13H16BrN3O3/c1-8-6-9(4-5-15-8)13(18)16-12-3-2-10(17(19)20)7-11(12)14/h2-3,7-9,15H,4-6H2,1H3,(H,16,18)
InChIKeyBMYZYDGRDCYLLF-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.68
Rot. Bonds3

About N-(2-bromo-4-nitrophenyl)-2-methylpiperidine-4-carboxamide

N-(2-bromo-4-nitrophenyl)-2-methylpiperidine-4-carboxamide (PubChem CID 106739083) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-2-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-nitrophenyl)-2-methylpiperidine-4-carboxamide
PubChem CID106739083
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC NameN-(2-bromo-4-nitrophenyl)-2-methylpiperidine-4-carboxamide
SMILESCC1CC(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)CCN1
InChIInChI=1S/C13H16BrN3O3/c1-8-6-9(4-5-15-8)13(18)16-12-3-2-10(17(19)20)7-11(12)14/h2-3,7-9,15H,4-6H2,1H3,(H,16,18)
InChIKeyBMYZYDGRDCYLLF-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
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-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 106739038
N-(2-bromo-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 83191905
2-methyl-N-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 106739170
N-(4-bromo-2-ethylphenyl)-2-methylpiperidine-4-carboxamide
CID 106740388
(2S,4S)-N-(2-bromo-4,5-diethoxyphenyl)-2-methylpiperidine-4-carboxamide
CID 120625061
N-(2-bromo-4-nitrophenyl)-4-methylpiperidine-4-carboxamide
CID 63121705
(2S,4S)-N-(5-bromo-2-fluorophenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120620445
(2S,4S)-2-methyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]piperidine-4-carboxamide
CID 120634843
(2S,4S)-N-(2-hydroxyphenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120631829
N-(4-chloro-2-methylphenyl)-2-methylpiperidine-4-carboxamide
CID 106738674
N-(2-methyl-4-nitrophenyl)cyclopropanecarboxamide
CID 2792229
N-[5-bromo-2-(dimethylamino)phenyl]-2-methylpiperidine-4-carboxamide
CID 106739102

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-nitrophenyl)-2-methylpiperidine-4-carboxamide?
The IUPAC name of N-(2-bromo-4-nitrophenyl)-2-methylpiperidine-4-carboxamide (CID 106739083) is N-(2-bromo-4-nitrophenyl)-2-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-(2-bromo-4-nitrophenyl)-2-methylpiperidine-4-carboxamide?
The canonical SMILES for N-(2-bromo-4-nitrophenyl)-2-methylpiperidine-4-carboxamide is CC1CC(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)CCN1.
What is the InChIKey of N-(2-bromo-4-nitrophenyl)-2-methylpiperidine-4-carboxamide?
The InChIKey is BMYZYDGRDCYLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c1-8-6-9(4-5-15-8)13(18)16-12-3-2-10(17(19)20)7-11(12)14/h2-3,7-9,15H,4-6H2,1H3,(H,16,18).
What are the key properties of N-(2-bromo-4-nitrophenyl)-2-methylpiperidine-4-carboxamide?
N-(2-bromo-4-nitrophenyl)-2-methylpiperidine-4-carboxamide has a molecular weight of 342.19 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-nitrophenyl)-2-methylpiperidine-4-carboxamide is sourced from PubChem (CID 106739083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).