methyl 6-[2-[2-(2-bromo-4-methoxy-5-nitrophenoxy)ethoxy]ethoxy]pyridine-2-carboxylate

C18H19BrN2O8 — CID 170239425

IUPACmethyl 6-[2-[2-(2-bromo-4-methoxy-5-nitrophenoxy)ethoxy]ethoxy]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(OCCOCCOc2cc([N+](=O)[O-])c(OC)cc2Br)n1
InChIInChI=1S/C18H19BrN2O8/c1-25-16-10-12(19)15(11-14(16)21(23)24)28-8-6-27-7-9-29-17-5-3-4-13(20-17)18(22)26-2/h3-5,10-11H,6-9H2,1-2H3
InChIKeyZVFAAHIRHNEBMH-UHFFFAOYSA-N
MW471.26 g/mol
LogP3.02
Rot. Bonds11

About methyl 6-[2-[2-(2-bromo-4-methoxy-5-nitrophenoxy)ethoxy]ethoxy]pyridine-2-carboxylate

methyl 6-[2-[2-(2-bromo-4-methoxy-5-nitrophenoxy)ethoxy]ethoxy]pyridine-2-carboxylate (PubChem CID 170239425) has the molecular formula C18H19BrN2O8 and a molecular weight of 471.26 g/mol. Its IUPAC name is methyl 6-[2-[2-(2-bromo-4-methoxy-5-nitrophenoxy)ethoxy]ethoxy]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[2-(2-bromo-4-methoxy-5-nitrophenoxy)ethoxy]ethoxy]pyridine-2-carboxylate
PubChem CID170239425
Molecular FormulaC18H19BrN2O8
Molecular Weight471.26 g/mol
Exact Mass470.03
IUPAC Namemethyl 6-[2-[2-(2-bromo-4-methoxy-5-nitrophenoxy)ethoxy]ethoxy]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(OCCOCCOc2cc([N+](=O)[O-])c(OC)cc2Br)n1
InChIInChI=1S/C18H19BrN2O8/c1-25-16-10-12(19)15(11-14(16)21(23)24)28-8-6-27-7-9-29-17-5-3-4-13(20-17)18(22)26-2/h3-5,10-11H,6-9H2,1-2H3
InChIKeyZVFAAHIRHNEBMH-UHFFFAOYSA-N
XLogP3.02
TPSA119.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.26
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[2-(2-bromo-4-methoxy-5-nitrophenoxy)ethoxy]ethoxy]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[2-[2-(2-bromo-4-methoxy-5-nitrophenoxy)ethoxy]ethoxy]pyridine-2-carboxylate (CID 170239425) is methyl 6-[2-[2-(2-bromo-4-methoxy-5-nitrophenoxy)ethoxy]ethoxy]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[2-[2-(2-bromo-4-methoxy-5-nitrophenoxy)ethoxy]ethoxy]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[2-[2-(2-bromo-4-methoxy-5-nitrophenoxy)ethoxy]ethoxy]pyridine-2-carboxylate is COC(=O)c1cccc(OCCOCCOc2cc([N+](=O)[O-])c(OC)cc2Br)n1.
What is the InChIKey of methyl 6-[2-[2-(2-bromo-4-methoxy-5-nitrophenoxy)ethoxy]ethoxy]pyridine-2-carboxylate?
The InChIKey is ZVFAAHIRHNEBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O8/c1-25-16-10-12(19)15(11-14(16)21(23)24)28-8-6-27-7-9-29-17-5-3-4-13(20-17)18(22)26-2/h3-5,10-11H,6-9H2,1-2H3.
What are the key properties of methyl 6-[2-[2-(2-bromo-4-methoxy-5-nitrophenoxy)ethoxy]ethoxy]pyridine-2-carboxylate?
methyl 6-[2-[2-(2-bromo-4-methoxy-5-nitrophenoxy)ethoxy]ethoxy]pyridine-2-carboxylate has a molecular weight of 471.26 g/mol, XLogP of 3.02, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[2-(2-bromo-4-methoxy-5-nitrophenoxy)ethoxy]ethoxy]pyridine-2-carboxylate is sourced from PubChem (CID 170239425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).