methyl 3-(2,4-difluorophenoxy)-6-iodopyridazine-4-carboxylate

C12H7F2IN2O3 — CID 167198805

IUPACmethyl 3-(2,4-difluorophenoxy)-6-iodopyridazine-4-carboxylate
SMILESCOC(=O)c1cc(I)nnc1Oc1ccc(F)cc1F
InChIInChI=1S/C12H7F2IN2O3/c1-19-12(18)7-5-10(15)16-17-11(7)20-9-3-2-6(13)4-8(9)14/h2-5H,1H3
InChIKeyQJBFYYLWBBXZJD-UHFFFAOYSA-N
MW392.10 g/mol
LogP2.94
Rot. Bonds3

About methyl 3-(2,4-difluorophenoxy)-6-iodopyridazine-4-carboxylate

methyl 3-(2,4-difluorophenoxy)-6-iodopyridazine-4-carboxylate (PubChem CID 167198805) has the molecular formula C12H7F2IN2O3 and a molecular weight of 392.10 g/mol. Its IUPAC name is methyl 3-(2,4-difluorophenoxy)-6-iodopyridazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,4-difluorophenoxy)-6-iodopyridazine-4-carboxylate
PubChem CID167198805
Molecular FormulaC12H7F2IN2O3
Molecular Weight392.10 g/mol
Exact Mass391.95
IUPAC Namemethyl 3-(2,4-difluorophenoxy)-6-iodopyridazine-4-carboxylate
SMILESCOC(=O)c1cc(I)nnc1Oc1ccc(F)cc1F
InChIInChI=1S/C12H7F2IN2O3/c1-19-12(18)7-5-10(15)16-17-11(7)20-9-3-2-6(13)4-8(9)14/h2-5H,1H3
InChIKeyQJBFYYLWBBXZJD-UHFFFAOYSA-N
XLogP2.94
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.10
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-fluoro-2-methoxyphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylate
CID 167198498
methyl 4-[(2,4-difluorophenoxy)methyl]-2-fluorobenzoate
CID 103749651
3-(2,4-difluorophenoxy)pyridazine-4-carbothioamide
CID 80512567
methyl 2-(4-bromo-2-fluorophenoxy)benzoate
CID 90285144
methyl 2-(4-fluoro-2-methylphenoxy)-4-methylbenzoate
CID 167111923
methyl 2-(2-bromo-4-fluorophenoxy)pyridine-3-carboxylate
CID 60722701
(4-fluoro-2-methoxycarbonylphenoxy)boronic acid
CID 142792846
methyl 2-(2,4-difluorophenoxy)acetate
CID 23434554
methyl 2-[(4-fluorophenyl)methoxy]-5-iodobenzoate
CID 67106887
3-chloro-2-(2,4-difluorophenoxy)pyridine-4-carboxylic acid
CID 107063249
methyl 2-[[2-(2,4-difluorophenoxy)acetyl]amino]benzoate
CID 797161
methyl 2-fluoro-5-iodobenzoate
CID 24820379

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,4-difluorophenoxy)-6-iodopyridazine-4-carboxylate?
The IUPAC name of methyl 3-(2,4-difluorophenoxy)-6-iodopyridazine-4-carboxylate (CID 167198805) is methyl 3-(2,4-difluorophenoxy)-6-iodopyridazine-4-carboxylate.
What is the SMILES notation for methyl 3-(2,4-difluorophenoxy)-6-iodopyridazine-4-carboxylate?
The canonical SMILES for methyl 3-(2,4-difluorophenoxy)-6-iodopyridazine-4-carboxylate is COC(=O)c1cc(I)nnc1Oc1ccc(F)cc1F.
What is the InChIKey of methyl 3-(2,4-difluorophenoxy)-6-iodopyridazine-4-carboxylate?
The InChIKey is QJBFYYLWBBXZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F2IN2O3/c1-19-12(18)7-5-10(15)16-17-11(7)20-9-3-2-6(13)4-8(9)14/h2-5H,1H3.
What are the key properties of methyl 3-(2,4-difluorophenoxy)-6-iodopyridazine-4-carboxylate?
methyl 3-(2,4-difluorophenoxy)-6-iodopyridazine-4-carboxylate has a molecular weight of 392.10 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4-difluorophenoxy)-6-iodopyridazine-4-carboxylate is sourced from PubChem (CID 167198805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).