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

C13H11BrN2O2 — CID 63203042

IUPAC2-(2-bromo-2-phenylethyl)-3-nitropyridine
SMILESO=[N+]([O-])c1cccnc1CC(Br)c1ccccc1
InChIInChI=1S/C13H11BrN2O2/c14-11(10-5-2-1-3-6-10)9-12-13(16(17)18)7-4-8-15-12/h1-8,11H,9H2
InChIKeyJTLLRJMOMBDXSW-UHFFFAOYSA-N
MW307.15 g/mol
LogP3.67
Rot. Bonds4

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

2-(2-bromo-2-phenylethyl)-3-nitropyridine (PubChem CID 63203042) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is 2-(2-bromo-2-phenylethyl)-3-nitropyridine.

Molecular Properties

Compound Name2-(2-bromo-2-phenylethyl)-3-nitropyridine
PubChem CID63203042
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Name2-(2-bromo-2-phenylethyl)-3-nitropyridine
SMILESO=[N+]([O-])c1cccnc1CC(Br)c1ccccc1
InChIInChI=1S/C13H11BrN2O2/c14-11(10-5-2-1-3-6-10)9-12-13(16(17)18)7-4-8-15-12/h1-8,11H,9H2
InChIKeyJTLLRJMOMBDXSW-UHFFFAOYSA-N
XLogP3.67
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 53.67
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

3-methyl-1-(3-nitro-2-pyridinyl)butan-2-ol
CID 63200954
2-(2-bromo-2-phenylethyl)-5-nitropyrimidine
CID 63202569
2-(2-chloro-2-cyclopropylethyl)-3-nitropyridine
CID 63353206
(3-nitro-2-pyridinyl)methylphosphonic acid
CID 69136226
2-[(3,5-difluorophenyl)methyl]-3-nitropyridine
CID 58459200
5-bromo-2-(2-chloro-2-phenylethyl)-3-nitropyridine
CID 63205220
2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetic acid
CID 62110473
N-(2-bromo-2-phenylethyl)-2-nitrobenzamide
CID 114308249
1,1,1-trifluoro-3-(3-nitro-2-pyridinyl)propan-2-one
CID 117047413
3-nitro-N-(3-phenylbutyl)pyridin-2-amine
CID 62404040
3-[(3-nitro-2-pyridinyl)amino]-2-phenylpropanoic acid
CID 13214598
1-[2-bromo-2-(3-chlorophenyl)ethyl]-2-nitrobenzene
CID 63542749

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-2-phenylethyl)-3-nitropyridine?
The IUPAC name of 2-(2-bromo-2-phenylethyl)-3-nitropyridine (CID 63203042) is 2-(2-bromo-2-phenylethyl)-3-nitropyridine.
What is the SMILES notation for 2-(2-bromo-2-phenylethyl)-3-nitropyridine?
The canonical SMILES for 2-(2-bromo-2-phenylethyl)-3-nitropyridine is O=[N+]([O-])c1cccnc1CC(Br)c1ccccc1.
What is the InChIKey of 2-(2-bromo-2-phenylethyl)-3-nitropyridine?
The InChIKey is JTLLRJMOMBDXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c14-11(10-5-2-1-3-6-10)9-12-13(16(17)18)7-4-8-15-12/h1-8,11H,9H2.
What are the key properties of 2-(2-bromo-2-phenylethyl)-3-nitropyridine?
2-(2-bromo-2-phenylethyl)-3-nitropyridine has a molecular weight of 307.15 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-2-phenylethyl)-3-nitropyridine is sourced from PubChem (CID 63203042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).