methyl 6-[(5-bromo-3-pyridinyl)oxy]-5-nitropyridine-2-carboxylate

C12H8BrN3O5 — CID 114403292

IUPACmethyl 6-[(5-bromo-3-pyridinyl)oxy]-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(Oc2cncc(Br)c2)n1
InChIInChI=1S/C12H8BrN3O5/c1-20-12(17)9-2-3-10(16(18)19)11(15-9)21-8-4-7(13)5-14-6-8/h2-6H,1H3
InChIKeyBTDQIEOLFBPLCU-UHFFFAOYSA-N
MW354.12 g/mol
LogP2.73
Rot. Bonds4

About methyl 6-[(5-bromo-3-pyridinyl)oxy]-5-nitropyridine-2-carboxylate

methyl 6-[(5-bromo-3-pyridinyl)oxy]-5-nitropyridine-2-carboxylate (PubChem CID 114403292) has the molecular formula C12H8BrN3O5 and a molecular weight of 354.12 g/mol. Its IUPAC name is methyl 6-[(5-bromo-3-pyridinyl)oxy]-5-nitropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(5-bromo-3-pyridinyl)oxy]-5-nitropyridine-2-carboxylate
PubChem CID114403292
Molecular FormulaC12H8BrN3O5
Molecular Weight354.12 g/mol
Exact Mass352.96
IUPAC Namemethyl 6-[(5-bromo-3-pyridinyl)oxy]-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(Oc2cncc(Br)c2)n1
InChIInChI=1S/C12H8BrN3O5/c1-20-12(17)9-2-3-10(16(18)19)11(15-9)21-8-4-7(13)5-14-6-8/h2-6H,1H3
InChIKeyBTDQIEOLFBPLCU-UHFFFAOYSA-N
XLogP2.73
TPSA104.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl 5-amino-6-[(5-bromo-3-pyridinyl)oxy]pyridine-2-carboxylate
CID 114409015
methyl 6-(2-iodophenoxy)-5-nitropyridine-2-carboxylate
CID 114403235
methyl 6-(2-hydroxyethoxy)-5-nitropyridine-2-carboxylate
CID 114403191
2-[(5-bromo-3-pyridinyl)oxy]-5-methyl-3-nitropyridine
CID 66279586
3-[(5-bromo-3-pyridinyl)oxy]-4-nitrobenzoic acid
CID 82781366
3-bromo-5-(4-methoxy-3-nitrophenoxy)pyridine
CID 103201647
methyl 6-(3-methoxypropoxy)-5-nitropyridine-2-carboxylate
CID 114403240
6-[(5-bromo-3-pyridinyl)oxy]-3-nitropyridin-2-amine
CID 79827977
methyl 6-(3-methyl-4-nitrophenoxy)pyrazine-2-carboxylate
CID 66457692
methyl 6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylate
CID 66458482
methyl 6-(3-bromoanilino)-5-nitropyridine-2-carboxylate
CID 114403475
methyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate
CID 114404806

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(5-bromo-3-pyridinyl)oxy]-5-nitropyridine-2-carboxylate?
The IUPAC name of methyl 6-[(5-bromo-3-pyridinyl)oxy]-5-nitropyridine-2-carboxylate (CID 114403292) is methyl 6-[(5-bromo-3-pyridinyl)oxy]-5-nitropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[(5-bromo-3-pyridinyl)oxy]-5-nitropyridine-2-carboxylate?
The canonical SMILES for methyl 6-[(5-bromo-3-pyridinyl)oxy]-5-nitropyridine-2-carboxylate is COC(=O)c1ccc([N+](=O)[O-])c(Oc2cncc(Br)c2)n1.
What is the InChIKey of methyl 6-[(5-bromo-3-pyridinyl)oxy]-5-nitropyridine-2-carboxylate?
The InChIKey is BTDQIEOLFBPLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O5/c1-20-12(17)9-2-3-10(16(18)19)11(15-9)21-8-4-7(13)5-14-6-8/h2-6H,1H3.
What are the key properties of methyl 6-[(5-bromo-3-pyridinyl)oxy]-5-nitropyridine-2-carboxylate?
methyl 6-[(5-bromo-3-pyridinyl)oxy]-5-nitropyridine-2-carboxylate has a molecular weight of 354.12 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(5-bromo-3-pyridinyl)oxy]-5-nitropyridine-2-carboxylate is sourced from PubChem (CID 114403292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).