N-(2-bromo-4-nitrophenyl)-3-methylpiperidine-3-carboxamide

C13H16BrN3O3 — CID 63130791

IUPACN-(2-bromo-4-nitrophenyl)-3-methylpiperidine-3-carboxamide
SMILESCC1(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)CCCNC1
InChIInChI=1S/C13H16BrN3O3/c1-13(5-2-6-15-8-13)12(18)16-11-4-3-9(17(19)20)7-10(11)14/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,18)
InChIKeyDJPNMFIFUKRJGY-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.69
Rot. Bonds3

About N-(2-bromo-4-nitrophenyl)-3-methylpiperidine-3-carboxamide

N-(2-bromo-4-nitrophenyl)-3-methylpiperidine-3-carboxamide (PubChem CID 63130791) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-3-methylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-nitrophenyl)-3-methylpiperidine-3-carboxamide
PubChem CID63130791
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC NameN-(2-bromo-4-nitrophenyl)-3-methylpiperidine-3-carboxamide
SMILESCC1(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)CCCNC1
InChIInChI=1S/C13H16BrN3O3/c1-13(5-2-6-15-8-13)12(18)16-11-4-3-9(17(19)20)7-10(11)14/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,18)
InChIKeyDJPNMFIFUKRJGY-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-(2-bromo-4-nitrophenyl)-4-methylpiperidine-4-carboxamide
CID 63121705
N-(4-bromo-2,3-dichlorophenyl)-3-methylpiperidine-3-carboxamide
CID 107790194
N-(2-bromo-4-nitrophenyl)-2-propylpyrrolidine-2-carboxamide
CID 106974444
N-(2,4-dimethyl-5-nitrophenyl)-3-methylpiperidine-3-carboxamide
CID 104757822
N-(2-bromo-4-nitrophenyl)-1-cyanocyclopropane-1-carboxamide
CID 114003676
1-(aminomethyl)-N-(2-bromo-4-nitrophenyl)cyclobutane-1-carboxamide
CID 115447730
N-(2-bromophenyl)-3-methylpyrrolidine-3-carboxamide
CID 63141111
3-ethyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
CID 63130968
N-(2-bromo-4-nitrophenyl)-2-(3-methylazetidin-3-yl)oxyacetamide
CID 102655824
N-(4-fluoro-2-methoxyphenyl)-3-methylpiperidine-3-carboxamide
CID 55166819
5-chloro-2-[(3-methylpiperidine-3-carbonyl)amino]benzoic acid
CID 63131916
N-(3-bromo-5-chloro-2-methoxyphenyl)-3-methylpiperidine-3-carboxamide
CID 63129991

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-nitrophenyl)-3-methylpiperidine-3-carboxamide?
The IUPAC name of N-(2-bromo-4-nitrophenyl)-3-methylpiperidine-3-carboxamide (CID 63130791) is N-(2-bromo-4-nitrophenyl)-3-methylpiperidine-3-carboxamide.
What is the SMILES notation for N-(2-bromo-4-nitrophenyl)-3-methylpiperidine-3-carboxamide?
The canonical SMILES for N-(2-bromo-4-nitrophenyl)-3-methylpiperidine-3-carboxamide is CC1(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)CCCNC1.
What is the InChIKey of N-(2-bromo-4-nitrophenyl)-3-methylpiperidine-3-carboxamide?
The InChIKey is DJPNMFIFUKRJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c1-13(5-2-6-15-8-13)12(18)16-11-4-3-9(17(19)20)7-10(11)14/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,18).
What are the key properties of N-(2-bromo-4-nitrophenyl)-3-methylpiperidine-3-carboxamide?
N-(2-bromo-4-nitrophenyl)-3-methylpiperidine-3-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-(2-bromo-4-nitrophenyl)-3-methylpiperidine-3-carboxamide is sourced from PubChem (CID 63130791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).