methyl 6-(2-iodophenoxy)-5-nitropyridine-2-carboxylate

C13H9IN2O5 — CID 114403235

IUPACmethyl 6-(2-iodophenoxy)-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(Oc2ccccc2I)n1
InChIInChI=1S/C13H9IN2O5/c1-20-13(17)9-6-7-10(16(18)19)12(15-9)21-11-5-3-2-4-8(11)14/h2-7H,1H3
InChIKeyRDFUNXJKYMYTQU-UHFFFAOYSA-N
MW400.13 g/mol
LogP3.17
Rot. Bonds4

About methyl 6-(2-iodophenoxy)-5-nitropyridine-2-carboxylate

methyl 6-(2-iodophenoxy)-5-nitropyridine-2-carboxylate (PubChem CID 114403235) has the molecular formula C13H9IN2O5 and a molecular weight of 400.13 g/mol. Its IUPAC name is methyl 6-(2-iodophenoxy)-5-nitropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-iodophenoxy)-5-nitropyridine-2-carboxylate
PubChem CID114403235
Molecular FormulaC13H9IN2O5
Molecular Weight400.13 g/mol
Exact Mass399.96
IUPAC Namemethyl 6-(2-iodophenoxy)-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(Oc2ccccc2I)n1
InChIInChI=1S/C13H9IN2O5/c1-20-13(17)9-6-7-10(16(18)19)12(15-9)21-11-5-3-2-4-8(11)14/h2-7H,1H3
InChIKeyRDFUNXJKYMYTQU-UHFFFAOYSA-N
XLogP3.17
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.13
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-iodophenoxy)-6-methyl-3-nitropyridine
CID 81131791
6-chloro-2-(2-iodophenoxy)-3-nitropyridine
CID 54915226
methyl 6-(2-hydroxyethoxy)-5-nitropyridine-2-carboxylate
CID 114403191
methyl 6-(3-methoxypropoxy)-5-nitropyridine-2-carboxylate
CID 114403240
methyl 6-[(5-bromo-3-pyridinyl)oxy]-5-nitropyridine-2-carboxylate
CID 114403292
methyl 5-(2-nitrophenoxy)pyridine-2-carboxylate
CID 171322995
6-(2-iodophenoxy)-2-methyl-3-nitropyridine
CID 80718939
methyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate
CID 114404806
6-(2-fluoro-3-methylphenoxy)-5-nitropyridine-2-carboxylic acid
CID 107656824
2-O-methyl 6-O-(2-methyl-3-nitrophenyl) pyridine-2,6-dicarboxylate
CID 56796753
methyl 5-nitro-6-(oxan-4-ylmethoxy)pyridine-2-carboxylate
CID 114403273
methyl 6-[3-(dimethylamino)propyl-methylamino]-5-nitropyridine-2-carboxylate
CID 114404135

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-iodophenoxy)-5-nitropyridine-2-carboxylate?
The IUPAC name of methyl 6-(2-iodophenoxy)-5-nitropyridine-2-carboxylate (CID 114403235) is methyl 6-(2-iodophenoxy)-5-nitropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(2-iodophenoxy)-5-nitropyridine-2-carboxylate?
The canonical SMILES for methyl 6-(2-iodophenoxy)-5-nitropyridine-2-carboxylate is COC(=O)c1ccc([N+](=O)[O-])c(Oc2ccccc2I)n1.
What is the InChIKey of methyl 6-(2-iodophenoxy)-5-nitropyridine-2-carboxylate?
The InChIKey is RDFUNXJKYMYTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9IN2O5/c1-20-13(17)9-6-7-10(16(18)19)12(15-9)21-11-5-3-2-4-8(11)14/h2-7H,1H3.
What are the key properties of methyl 6-(2-iodophenoxy)-5-nitropyridine-2-carboxylate?
methyl 6-(2-iodophenoxy)-5-nitropyridine-2-carboxylate has a molecular weight of 400.13 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-iodophenoxy)-5-nitropyridine-2-carboxylate is sourced from PubChem (CID 114403235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).