6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyridin-2-amine

C13H12BrN3O3 — CID 80860264

IUPAC6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyridin-2-amine
SMILESCNc1ccc([N+](=O)[O-])c(Oc2ccc(C)cc2Br)n1
InChIInChI=1S/C13H12BrN3O3/c1-8-3-5-11(9(14)7-8)20-13-10(17(18)19)4-6-12(15-2)16-13/h3-7H,1-2H3,(H,15,16)
InChIKeyWQQABCZYTSVJEG-UHFFFAOYSA-N
MW338.16 g/mol
LogP3.89
Rot. Bonds4

About 6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyridin-2-amine

6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyridin-2-amine (PubChem CID 80860264) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound Name6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyridin-2-amine
PubChem CID80860264
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyridin-2-amine
SMILESCNc1ccc([N+](=O)[O-])c(Oc2ccc(C)cc2Br)n1
InChIInChI=1S/C13H12BrN3O3/c1-8-3-5-11(9(14)7-8)20-13-10(17(18)19)4-6-12(15-2)16-13/h3-7H,1-2H3,(H,15,16)
InChIKeyWQQABCZYTSVJEG-UHFFFAOYSA-N
XLogP3.89
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

6-(2,4-dibromophenoxy)-N-methyl-5-nitropyridin-2-amine
CID 80878170
2-(2-bromo-4-methylphenoxy)-6-methyl-3-nitropyridine
CID 81131436
2-(2-bromo-4-methylphenoxy)-6-methoxy-3-nitropyridine
CID 115321316
N-methyl-6-(4-methylphenoxy)-5-nitropyridin-2-amine
CID 80862408
6-(4-bromo-3-fluorophenoxy)-N-methyl-5-nitropyridin-2-amine
CID 80877339
6-(5-fluoro-2-methylphenoxy)-N-methyl-5-nitropyridin-2-amine
CID 102989036
5-bromo-2-(2-bromo-4-methylphenoxy)-3-nitropyridine
CID 61229991
6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 38740235
2-(2-bromo-4-fluorophenoxy)-6-methyl-3-nitropyridine
CID 81133094
5-(2-bromo-4-methylphenoxy)-2-nitroaniline
CID 106751987
6-(3-fluoro-4-methylphenoxy)-N-methyl-5-nitropyridin-2-amine
CID 107171804
6-(4-fluorophenoxy)-N-methyl-5-nitropyridin-2-amine
CID 80869880

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyridin-2-amine?
The IUPAC name of 6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyridin-2-amine (CID 80860264) is 6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for 6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyridin-2-amine?
The canonical SMILES for 6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyridin-2-amine is CNc1ccc([N+](=O)[O-])c(Oc2ccc(C)cc2Br)n1.
What is the InChIKey of 6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyridin-2-amine?
The InChIKey is WQQABCZYTSVJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-8-3-5-11(9(14)7-8)20-13-10(17(18)19)4-6-12(15-2)16-13/h3-7H,1-2H3,(H,15,16).
What are the key properties of 6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyridin-2-amine?
6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyridin-2-amine has a molecular weight of 338.16 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 80860264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).