2-(2-bromo-3,3-dimethylbutyl)-6-methyl-3-nitropyridine

C12H17BrN2O2 — CID 81137590

IUPAC2-(2-bromo-3,3-dimethylbutyl)-6-methyl-3-nitropyridine
SMILESCc1ccc([N+](=O)[O-])c(CC(Br)C(C)(C)C)n1
InChIInChI=1S/C12H17BrN2O2/c1-8-5-6-10(15(16)17)9(14-8)7-11(13)12(2,3)4/h5-6,11H,7H2,1-4H3
InChIKeyCFEPWABLXXWALX-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.65
Rot. Bonds3

About 2-(2-bromo-3,3-dimethylbutyl)-6-methyl-3-nitropyridine

2-(2-bromo-3,3-dimethylbutyl)-6-methyl-3-nitropyridine (PubChem CID 81137590) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-(2-bromo-3,3-dimethylbutyl)-6-methyl-3-nitropyridine.

Molecular Properties

Compound Name2-(2-bromo-3,3-dimethylbutyl)-6-methyl-3-nitropyridine
PubChem CID81137590
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name2-(2-bromo-3,3-dimethylbutyl)-6-methyl-3-nitropyridine
SMILESCc1ccc([N+](=O)[O-])c(CC(Br)C(C)(C)C)n1
InChIInChI=1S/C12H17BrN2O2/c1-8-5-6-10(15(16)17)9(14-8)7-11(13)12(2,3)4/h5-6,11H,7H2,1-4H3
InChIKeyCFEPWABLXXWALX-UHFFFAOYSA-N
XLogP3.65
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.65
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

2-(2-bromopropyl)-6-methyl-3-nitropyridine
CID 81137414
3-methyl-1-(6-methyl-3-nitro-2-pyridinyl)-N-propylbutan-2-amine
CID 81137677
2-(2-chloro-2-cyclopropylethyl)-6-methyl-3-nitropyridine
CID 81137768
5-(2-bromo-3,3-dimethylbutyl)-2-nitrobenzonitrile
CID 115500794
2-(2-bromo-3-methylbutyl)-6-methoxy-3-nitropyridine
CID 115323531
6-methyl-N-(2-methylpropyl)-3-nitropyridin-2-amine
CID 81138941
4-methyl-3-(6-methyl-3-nitro-2-pyridinyl)pentan-2-one
CID 81137315
2-(3-chlorobutan-2-yl)-6-methyl-3-nitropyridine
CID 81137320
2,4-dimethyl-1-[(6-methyl-3-nitro-2-pyridinyl)amino]pentan-2-ol
CID 81139120
2-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol
CID 115715221
3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2-ethyl-6-methylpyridine
CID 103175419
6-methyl-N-(2-methylpentan-3-yl)-3-nitropyridin-2-amine
CID 81138251

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3,3-dimethylbutyl)-6-methyl-3-nitropyridine?
The IUPAC name of 2-(2-bromo-3,3-dimethylbutyl)-6-methyl-3-nitropyridine (CID 81137590) is 2-(2-bromo-3,3-dimethylbutyl)-6-methyl-3-nitropyridine.
What is the SMILES notation for 2-(2-bromo-3,3-dimethylbutyl)-6-methyl-3-nitropyridine?
The canonical SMILES for 2-(2-bromo-3,3-dimethylbutyl)-6-methyl-3-nitropyridine is Cc1ccc([N+](=O)[O-])c(CC(Br)C(C)(C)C)n1.
What is the InChIKey of 2-(2-bromo-3,3-dimethylbutyl)-6-methyl-3-nitropyridine?
The InChIKey is CFEPWABLXXWALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-8-5-6-10(15(16)17)9(14-8)7-11(13)12(2,3)4/h5-6,11H,7H2,1-4H3.
What are the key properties of 2-(2-bromo-3,3-dimethylbutyl)-6-methyl-3-nitropyridine?
2-(2-bromo-3,3-dimethylbutyl)-6-methyl-3-nitropyridine has a molecular weight of 301.18 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3,3-dimethylbutyl)-6-methyl-3-nitropyridine is sourced from PubChem (CID 81137590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).