N-(3-bromo-4-nitrophenyl)-4-methylpiperidine-4-carboxamide

C13H16BrN3O3 — CID 82864837

IUPACN-(3-bromo-4-nitrophenyl)-4-methylpiperidine-4-carboxamide
SMILESCC1(C(=O)Nc2ccc([N+](=O)[O-])c(Br)c2)CCNCC1
InChIInChI=1S/C13H16BrN3O3/c1-13(4-6-15-7-5-13)12(18)16-9-2-3-11(17(19)20)10(14)8-9/h2-3,8,15H,4-7H2,1H3,(H,16,18)
InChIKeyJYQIMFNHGLYPKB-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.69
Rot. Bonds3

About N-(3-bromo-4-nitrophenyl)-4-methylpiperidine-4-carboxamide

N-(3-bromo-4-nitrophenyl)-4-methylpiperidine-4-carboxamide (PubChem CID 82864837) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is N-(3-bromo-4-nitrophenyl)-4-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-nitrophenyl)-4-methylpiperidine-4-carboxamide
PubChem CID82864837
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC NameN-(3-bromo-4-nitrophenyl)-4-methylpiperidine-4-carboxamide
SMILESCC1(C(=O)Nc2ccc([N+](=O)[O-])c(Br)c2)CCNCC1
InChIInChI=1S/C13H16BrN3O3/c1-13(4-6-15-7-5-13)12(18)16-9-2-3-11(17(19)20)10(14)8-9/h2-3,8,15H,4-7H2,1H3,(H,16,18)
InChIKeyJYQIMFNHGLYPKB-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
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

N-(3-chloro-4-nitrophenyl)-4-methylpiperidine-4-carboxamide
CID 82864846
N-(2-bromo-4-nitrophenyl)-4-methylpiperidine-4-carboxamide
CID 63121705
N-(3-bromo-4-nitrophenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 82865640
N-(4-fluoro-2-nitrophenyl)-4-methylpiperidine-4-carboxamide
CID 63121900
N-(3-bromo-4-methylphenyl)-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119704619
4-methyl-N-(4-methylphenyl)piperidine-4-carboxamide
CID 63121506
N-(5-chloro-2-methyl-4-nitrophenyl)-4-methylpiperidine-4-carboxamide
CID 104668086
N-(3-acetamido-4-methylphenyl)-4-methylpiperidine-4-carboxamide
CID 63121630
N-(5-chloro-2-nitrophenyl)-3-methylpyrrolidine-3-carboxamide
CID 63139685
4-methyl-N-[4-(methylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 63121716
(2S)-2-amino-N-(3-bromo-4-nitrophenyl)propanamide
CID 82864467
3-bromo-N-(3-bromo-4-nitrophenyl)-2-methylbenzamide
CID 82865786

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-nitrophenyl)-4-methylpiperidine-4-carboxamide?
The IUPAC name of N-(3-bromo-4-nitrophenyl)-4-methylpiperidine-4-carboxamide (CID 82864837) is N-(3-bromo-4-nitrophenyl)-4-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-(3-bromo-4-nitrophenyl)-4-methylpiperidine-4-carboxamide?
The canonical SMILES for N-(3-bromo-4-nitrophenyl)-4-methylpiperidine-4-carboxamide is CC1(C(=O)Nc2ccc([N+](=O)[O-])c(Br)c2)CCNCC1.
What is the InChIKey of N-(3-bromo-4-nitrophenyl)-4-methylpiperidine-4-carboxamide?
The InChIKey is JYQIMFNHGLYPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c1-13(4-6-15-7-5-13)12(18)16-9-2-3-11(17(19)20)10(14)8-9/h2-3,8,15H,4-7H2,1H3,(H,16,18).
What are the key properties of N-(3-bromo-4-nitrophenyl)-4-methylpiperidine-4-carboxamide?
N-(3-bromo-4-nitrophenyl)-4-methylpiperidine-4-carboxamide has a molecular weight of 342.19 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-nitrophenyl)-4-methylpiperidine-4-carboxamide is sourced from PubChem (CID 82864837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).