1-(2-bromo-6-methyl-4-nitrophenyl)-2-methylpiperidine

C13H17BrN2O2 — CID 50880046

IUPAC1-(2-bromo-6-methyl-4-nitrophenyl)-2-methylpiperidine
SMILESCc1cc([N+](=O)[O-])cc(Br)c1N1CCCCC1C
InChIInChI=1S/C13H17BrN2O2/c1-9-7-11(16(17)18)8-12(14)13(9)15-6-4-3-5-10(15)2/h7-8,10H,3-6H2,1-2H3
InChIKeySGUVWROBPVASAR-UHFFFAOYSA-N
MW313.19 g/mol
LogP4.04
Rot. Bonds2

About 1-(2-bromo-6-methyl-4-nitrophenyl)-2-methylpiperidine

1-(2-bromo-6-methyl-4-nitrophenyl)-2-methylpiperidine (PubChem CID 50880046) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 1-(2-bromo-6-methyl-4-nitrophenyl)-2-methylpiperidine.

Molecular Properties

Compound Name1-(2-bromo-6-methyl-4-nitrophenyl)-2-methylpiperidine
PubChem CID50880046
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name1-(2-bromo-6-methyl-4-nitrophenyl)-2-methylpiperidine
SMILESCc1cc([N+](=O)[O-])cc(Br)c1N1CCCCC1C
InChIInChI=1S/C13H17BrN2O2/c1-9-7-11(16(17)18)8-12(14)13(9)15-6-4-3-5-10(15)2/h7-8,10H,3-6H2,1-2H3
InChIKeySGUVWROBPVASAR-UHFFFAOYSA-N
XLogP4.04
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(2-bromo-6-ethyl-4-nitrophenyl)-2-methylpiperidine
CID 91681102
1-(2-chloro-4,6-dinitrophenyl)-2-methylpiperidine
CID 50880002
1-(2-methoxy-4,6-dinitrophenyl)-2-methylpiperidine
CID 50880058
(2R,6S)-1-(2-bromo-6-chloro-4-nitrophenyl)-2,6-dimethylpiperidine
CID 100804935
1-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine
CID 50880027
(2S)-1-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine
CID 94068344
3,5-dibromo-4-(2-methylpiperidin-1-yl)aniline
CID 91681196
N-ethyl-3-(2-methylpiperidin-1-yl)-5-nitroaniline
CID 80766851
N-methyl-3-(2-methylpyrrolidin-1-yl)-5-nitroaniline
CID 80790491
(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine
CID 95910894
1-(2-bromo-6-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691182
4-methyl-5-[(2R)-2-methylpiperidin-1-yl]-2-nitroaniline
CID 99968922

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-methyl-4-nitrophenyl)-2-methylpiperidine?
The IUPAC name of 1-(2-bromo-6-methyl-4-nitrophenyl)-2-methylpiperidine (CID 50880046) is 1-(2-bromo-6-methyl-4-nitrophenyl)-2-methylpiperidine.
What is the SMILES notation for 1-(2-bromo-6-methyl-4-nitrophenyl)-2-methylpiperidine?
The canonical SMILES for 1-(2-bromo-6-methyl-4-nitrophenyl)-2-methylpiperidine is Cc1cc([N+](=O)[O-])cc(Br)c1N1CCCCC1C.
What is the InChIKey of 1-(2-bromo-6-methyl-4-nitrophenyl)-2-methylpiperidine?
The InChIKey is SGUVWROBPVASAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-9-7-11(16(17)18)8-12(14)13(9)15-6-4-3-5-10(15)2/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 1-(2-bromo-6-methyl-4-nitrophenyl)-2-methylpiperidine?
1-(2-bromo-6-methyl-4-nitrophenyl)-2-methylpiperidine has a molecular weight of 313.19 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-methyl-4-nitrophenyl)-2-methylpiperidine is sourced from PubChem (CID 50880046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).