(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine

C13H17BrN2O2 — CID 95910894

IUPAC(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine
SMILESC[C@@H]1CCCCN1Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H17BrN2O2/c1-10-4-2-3-7-15(10)9-11-5-6-12(16(17)18)8-13(11)14/h5-6,8,10H,2-4,7,9H2,1H3/t10-/m1/s1
InChIKeyCACIHDKNBUPYEB-SNVBAGLBSA-N
MW313.19 g/mol
LogP3.73
Rot. Bonds3

About (2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine

(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine (PubChem CID 95910894) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is (2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine.

Molecular Properties

Compound Name(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine
PubChem CID95910894
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine
SMILESC[C@@H]1CCCCN1Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H17BrN2O2/c1-10-4-2-3-7-15(10)9-11-5-6-12(16(17)18)8-13(11)14/h5-6,8,10H,2-4,7,9H2,1H3/t10-/m1/s1
InChIKeyCACIHDKNBUPYEB-SNVBAGLBSA-N
XLogP3.73
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.73
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

N-methyl-2-[(2-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62178934
(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperazine
CID 82761275
1-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 114338607
N-[(2-bromo-4-nitrophenyl)methyl]-2,6-dimethylpiperidin-1-amine
CID 83021877
1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79370444
1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol
CID 104926833
2-[(2-methylpyrrolidin-1-yl)methyl]-4-nitro-N-propylaniline
CID 62177504
N-[(2-bromo-4-nitrophenyl)methyl]-1-(2-methylcyclohexyl)methanamine
CID 63492255
1-(2-bromo-6-ethyl-4-nitrophenyl)-2-methylpiperidine
CID 91681102
1-[(2-bromo-4-nitrophenyl)methyl]-3-ethylpiperidin-4-ol
CID 114510984
3-[(2-bromo-4-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one
CID 104952511
1-[(2-bromo-4-nitrophenyl)methyl]piperazine
CID 60795735

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine?
The IUPAC name of (2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine (CID 95910894) is (2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine.
What is the SMILES notation for (2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine?
The canonical SMILES for (2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine is C[C@@H]1CCCCN1Cc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of (2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine?
The InChIKey is CACIHDKNBUPYEB-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-10-4-2-3-7-15(10)9-11-5-6-12(16(17)18)8-13(11)14/h5-6,8,10H,2-4,7,9H2,1H3/t10-/m1/s1.
What are the key properties of (2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine?
(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine has a molecular weight of 313.19 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine is sourced from PubChem (CID 95910894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).