1-(2-bromophenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone

C14H11BrN2O4 — CID 60626225

IUPAC1-(2-bromophenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
SMILESCc1ccc(OCC(=O)c2ccccc2Br)c([N+](=O)[O-])n1
InChIInChI=1S/C14H11BrN2O4/c1-9-6-7-13(14(16-9)17(19)20)21-8-12(18)10-4-2-3-5-11(10)15/h2-7H,8H2,1H3
InChIKeyKGAWTPLJDUFBNO-UHFFFAOYSA-N
MW351.16 g/mol
LogP3.32
Rot. Bonds5

About 1-(2-bromophenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone

1-(2-bromophenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone (PubChem CID 60626225) has the molecular formula C14H11BrN2O4 and a molecular weight of 351.16 g/mol. Its IUPAC name is 1-(2-bromophenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone.

Molecular Properties

Compound Name1-(2-bromophenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
PubChem CID60626225
Molecular FormulaC14H11BrN2O4
Molecular Weight351.16 g/mol
Exact Mass349.99
IUPAC Name1-(2-bromophenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
SMILESCc1ccc(OCC(=O)c2ccccc2Br)c([N+](=O)[O-])n1
InChIInChI=1S/C14H11BrN2O4/c1-9-6-7-13(14(16-9)17(19)20)21-8-12(18)10-4-2-3-5-11(10)15/h2-7H,8H2,1H3
InChIKeyKGAWTPLJDUFBNO-UHFFFAOYSA-N
XLogP3.32
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.16
LogP ≤ 53.32
H-Bond Donors ≤ 50
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

2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(2,4,5-trimethylphenyl)ethanone
CID 4039175
1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 4277593
1-(2-bromophenyl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 60657012
2-(2-bromophenoxy)-1-(2-bromophenyl)ethanone
CID 60623805
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 4035194
1-(2-bromophenyl)-2-(4-nitrophenoxy)ethanone
CID 60625570
2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-N-(2-methylpropyl)acetamide
CID 4007812
1-cyclohexyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 115576386
butyl 2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetate
CID 60626235
1-(2-bromophenyl)-2-(2-methylsulfanylphenoxy)ethanone
CID 63649687
1-(2-bromophenyl)-2-(2-chloro-4-methylphenoxy)ethanone
CID 62673255
1-(2-bromophenyl)-2-(2-ethylphenoxy)ethanone
CID 43412397

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
The IUPAC name of 1-(2-bromophenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone (CID 60626225) is 1-(2-bromophenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone.
What is the SMILES notation for 1-(2-bromophenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
The canonical SMILES for 1-(2-bromophenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone is Cc1ccc(OCC(=O)c2ccccc2Br)c([N+](=O)[O-])n1.
What is the InChIKey of 1-(2-bromophenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
The InChIKey is KGAWTPLJDUFBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O4/c1-9-6-7-13(14(16-9)17(19)20)21-8-12(18)10-4-2-3-5-11(10)15/h2-7H,8H2,1H3.
What are the key properties of 1-(2-bromophenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
1-(2-bromophenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone has a molecular weight of 351.16 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone is sourced from PubChem (CID 60626225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).