methyl 1-(4-bromo-2,5-difluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate

C13H9BrF2N2O4 — CID 58072213

IUPACmethyl 1-(4-bromo-2,5-difluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cc(F)c(Br)cc2F)cc(OC)c1=O
InChIInChI=1S/C13H9BrF2N2O4/c1-21-10-5-18(17-11(12(10)19)13(20)22-2)9-4-7(15)6(14)3-8(9)16/h3-5H,1-2H3
InChIKeyGKKUMOCTJLJYKQ-UHFFFAOYSA-N
MW375.13 g/mol
LogP2.07
Rot. Bonds3

About methyl 1-(4-bromo-2,5-difluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate

methyl 1-(4-bromo-2,5-difluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate (PubChem CID 58072213) has the molecular formula C13H9BrF2N2O4 and a molecular weight of 375.13 g/mol. Its IUPAC name is methyl 1-(4-bromo-2,5-difluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-bromo-2,5-difluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate
PubChem CID58072213
Molecular FormulaC13H9BrF2N2O4
Molecular Weight375.13 g/mol
Exact Mass373.97
IUPAC Namemethyl 1-(4-bromo-2,5-difluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cc(F)c(Br)cc2F)cc(OC)c1=O
InChIInChI=1S/C13H9BrF2N2O4/c1-21-10-5-18(17-11(12(10)19)13(20)22-2)9-4-7(15)6(14)3-8(9)16/h3-5H,1-2H3
InChIKeyGKKUMOCTJLJYKQ-UHFFFAOYSA-N
XLogP2.07
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.13
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-bromo-2,5-difluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate?
The IUPAC name of methyl 1-(4-bromo-2,5-difluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate (CID 58072213) is methyl 1-(4-bromo-2,5-difluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-bromo-2,5-difluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate?
The canonical SMILES for methyl 1-(4-bromo-2,5-difluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate is COC(=O)c1nn(-c2cc(F)c(Br)cc2F)cc(OC)c1=O.
What is the InChIKey of methyl 1-(4-bromo-2,5-difluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate?
The InChIKey is GKKUMOCTJLJYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2N2O4/c1-21-10-5-18(17-11(12(10)19)13(20)22-2)9-4-7(15)6(14)3-8(9)16/h3-5H,1-2H3.
What are the key properties of methyl 1-(4-bromo-2,5-difluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate?
methyl 1-(4-bromo-2,5-difluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate has a molecular weight of 375.13 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-bromo-2,5-difluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 58072213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).