(2R,6S)-1-(2-bromo-6-chloro-4-nitrophenyl)-2,6-dimethylpiperidine

C13H16BrClN2O2 — CID 100804935

IUPAC(2R,6S)-1-(2-bromo-6-chloro-4-nitrophenyl)-2,6-dimethylpiperidine
SMILESC[C@@H]1CCC[C@H](C)N1c1c(Cl)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H16BrClN2O2/c1-8-4-3-5-9(2)16(8)13-11(14)6-10(17(18)19)7-12(13)15/h6-9H,3-5H2,1-2H3/t8-,9+
InChIKeyCUPSDOGDPQWKAO-DTORHVGOSA-N
MW347.64 g/mol
LogP4.78
Rot. Bonds2

About (2R,6S)-1-(2-bromo-6-chloro-4-nitrophenyl)-2,6-dimethylpiperidine

(2R,6S)-1-(2-bromo-6-chloro-4-nitrophenyl)-2,6-dimethylpiperidine (PubChem CID 100804935) has the molecular formula C13H16BrClN2O2 and a molecular weight of 347.64 g/mol. Its IUPAC name is (2R,6S)-1-(2-bromo-6-chloro-4-nitrophenyl)-2,6-dimethylpiperidine.

Molecular Properties

Compound Name(2R,6S)-1-(2-bromo-6-chloro-4-nitrophenyl)-2,6-dimethylpiperidine
PubChem CID100804935
Molecular FormulaC13H16BrClN2O2
Molecular Weight347.64 g/mol
Exact Mass346.01
IUPAC Name(2R,6S)-1-(2-bromo-6-chloro-4-nitrophenyl)-2,6-dimethylpiperidine
SMILESC[C@@H]1CCC[C@H](C)N1c1c(Cl)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H16BrClN2O2/c1-8-4-3-5-9(2)16(8)13-11(14)6-10(17(18)19)7-12(13)15/h6-9H,3-5H2,1-2H3/t8-,9+
InChIKeyCUPSDOGDPQWKAO-DTORHVGOSA-N
XLogP4.78
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.64
LogP ≤ 54.78
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-methyl-4-nitrophenyl)-2-methylpiperidine
CID 50880046
1-(2-chloro-4,6-dinitrophenyl)-2-methylpiperidine
CID 50880002
1-(2-bromo-6-ethyl-4-nitrophenyl)-2-methylpiperidine
CID 91681102
N-[(2-bromo-4-nitrophenyl)methyl]-2,6-dimethylpiperidin-1-amine
CID 83021877
2-bromo-6-chloro-N-cyclohexyl-4-nitroaniline
CID 50879522
3-bromo-N-(2,6-dimethylpiperidin-1-yl)-5-nitropyridin-2-amine
CID 83026346
2-(2,6-dichloro-4-nitrophenyl)-4,5,6,7-tetrahydroisoindole
CID 23036551
3,5-dibromo-4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]aniline
CID 100804917
[1-(2,6-dichloro-4-nitrophenyl)-3-methylpiperidin-2-yl]methanamine
CID 106891806
(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine
CID 95910894
(2,3-dichloro-5-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 107187018
3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid
CID 107189705

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-1-(2-bromo-6-chloro-4-nitrophenyl)-2,6-dimethylpiperidine?
The IUPAC name of (2R,6S)-1-(2-bromo-6-chloro-4-nitrophenyl)-2,6-dimethylpiperidine (CID 100804935) is (2R,6S)-1-(2-bromo-6-chloro-4-nitrophenyl)-2,6-dimethylpiperidine.
What is the SMILES notation for (2R,6S)-1-(2-bromo-6-chloro-4-nitrophenyl)-2,6-dimethylpiperidine?
The canonical SMILES for (2R,6S)-1-(2-bromo-6-chloro-4-nitrophenyl)-2,6-dimethylpiperidine is C[C@@H]1CCC[C@H](C)N1c1c(Cl)cc([N+](=O)[O-])cc1Br.
What is the InChIKey of (2R,6S)-1-(2-bromo-6-chloro-4-nitrophenyl)-2,6-dimethylpiperidine?
The InChIKey is CUPSDOGDPQWKAO-DTORHVGOSA-N. The full InChI is InChI=1S/C13H16BrClN2O2/c1-8-4-3-5-9(2)16(8)13-11(14)6-10(17(18)19)7-12(13)15/h6-9H,3-5H2,1-2H3/t8-,9+.
What are the key properties of (2R,6S)-1-(2-bromo-6-chloro-4-nitrophenyl)-2,6-dimethylpiperidine?
(2R,6S)-1-(2-bromo-6-chloro-4-nitrophenyl)-2,6-dimethylpiperidine has a molecular weight of 347.64 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-1-(2-bromo-6-chloro-4-nitrophenyl)-2,6-dimethylpiperidine is sourced from PubChem (CID 100804935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).