5-bromo-2-(2-chloro-2-phenylethyl)-3-nitropyridine

C13H10BrClN2O2 — CID 63205220

IUPAC5-bromo-2-(2-chloro-2-phenylethyl)-3-nitropyridine
SMILESO=[N+]([O-])c1cc(Br)cnc1CC(Cl)c1ccccc1
InChIInChI=1S/C13H10BrClN2O2/c14-10-6-13(17(18)19)12(16-8-10)7-11(15)9-4-2-1-3-5-9/h1-6,8,11H,7H2
InChIKeyWFHPHSTZPFXIPR-UHFFFAOYSA-N
MW341.59 g/mol
LogP4.27
Rot. Bonds4

About 5-bromo-2-(2-chloro-2-phenylethyl)-3-nitropyridine

5-bromo-2-(2-chloro-2-phenylethyl)-3-nitropyridine (PubChem CID 63205220) has the molecular formula C13H10BrClN2O2 and a molecular weight of 341.59 g/mol. Its IUPAC name is 5-bromo-2-(2-chloro-2-phenylethyl)-3-nitropyridine.

Molecular Properties

Compound Name5-bromo-2-(2-chloro-2-phenylethyl)-3-nitropyridine
PubChem CID63205220
Molecular FormulaC13H10BrClN2O2
Molecular Weight341.59 g/mol
Exact Mass339.96
IUPAC Name5-bromo-2-(2-chloro-2-phenylethyl)-3-nitropyridine
SMILESO=[N+]([O-])c1cc(Br)cnc1CC(Cl)c1ccccc1
InChIInChI=1S/C13H10BrClN2O2/c14-10-6-13(17(18)19)12(16-8-10)7-11(15)9-4-2-1-3-5-9/h1-6,8,11H,7H2
InChIKeyWFHPHSTZPFXIPR-UHFFFAOYSA-N
XLogP4.27
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.59
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-(2-chloro-2-phenylethyl)-1-nitrobenzene
CID 65342405
1-(5-bromo-3-nitro-2-pyridinyl)-N,3-dimethylbutan-2-amine
CID 63202365
1-(5-bromo-3-nitro-2-pyridinyl)pentan-2-amine
CID 63196889
1-(5-bromo-3-nitro-2-pyridinyl)-N-ethylpropan-2-amine
CID 63200511
5-bromo-3-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine
CID 94190114
2-(5-bromo-3-nitro-2-pyridinyl)-1-cyclopropyl-N-methylethanamine
CID 55200912
4-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-2-nitrobenzene
CID 114382465
2-(2-bromo-2-phenylethyl)-3-nitropyridine
CID 63203042
2-(5-bromo-3-nitro-2-pyridinyl)ethyl propanoate
CID 175284511
2-(3-bromo-5-nitro-2-pyridinyl)-N-ethyl-1-phenylethanamine
CID 79531257
5-bromo-2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitropyridine
CID 157388775
3-benzylsulfanyl-5-bromo-2-nitropyridine
CID 164858730

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-chloro-2-phenylethyl)-3-nitropyridine?
The IUPAC name of 5-bromo-2-(2-chloro-2-phenylethyl)-3-nitropyridine (CID 63205220) is 5-bromo-2-(2-chloro-2-phenylethyl)-3-nitropyridine.
What is the SMILES notation for 5-bromo-2-(2-chloro-2-phenylethyl)-3-nitropyridine?
The canonical SMILES for 5-bromo-2-(2-chloro-2-phenylethyl)-3-nitropyridine is O=[N+]([O-])c1cc(Br)cnc1CC(Cl)c1ccccc1.
What is the InChIKey of 5-bromo-2-(2-chloro-2-phenylethyl)-3-nitropyridine?
The InChIKey is WFHPHSTZPFXIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O2/c14-10-6-13(17(18)19)12(16-8-10)7-11(15)9-4-2-1-3-5-9/h1-6,8,11H,7H2.
What are the key properties of 5-bromo-2-(2-chloro-2-phenylethyl)-3-nitropyridine?
5-bromo-2-(2-chloro-2-phenylethyl)-3-nitropyridine has a molecular weight of 341.59 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-chloro-2-phenylethyl)-3-nitropyridine is sourced from PubChem (CID 63205220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).