methyl 4-(2-fluoro-4-iodoanilino)-2-methyl-6-oxo-1,5-dihydropyridazine-3-carboxylate

C13H13FIN3O3 — CID 68807597

IUPACmethyl 4-(2-fluoro-4-iodoanilino)-2-methyl-6-oxo-1,5-dihydropyridazine-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(I)cc2F)CC(=O)NN1C
InChIInChI=1S/C13H13FIN3O3/c1-18-12(13(20)21-2)10(6-11(19)17-18)16-9-4-3-7(15)5-8(9)14/h3-5,16H,6H2,1-2H3,(H,17,19)
InChIKeyHMYABYNHABUBBU-UHFFFAOYSA-N
MW405.17 g/mol
LogP1.59
Rot. Bonds3

About methyl 4-(2-fluoro-4-iodoanilino)-2-methyl-6-oxo-1,5-dihydropyridazine-3-carboxylate

methyl 4-(2-fluoro-4-iodoanilino)-2-methyl-6-oxo-1,5-dihydropyridazine-3-carboxylate (PubChem CID 68807597) has the molecular formula C13H13FIN3O3 and a molecular weight of 405.17 g/mol. Its IUPAC name is methyl 4-(2-fluoro-4-iodoanilino)-2-methyl-6-oxo-1,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-fluoro-4-iodoanilino)-2-methyl-6-oxo-1,5-dihydropyridazine-3-carboxylate
PubChem CID68807597
Molecular FormulaC13H13FIN3O3
Molecular Weight405.17 g/mol
Exact Mass405.00
IUPAC Namemethyl 4-(2-fluoro-4-iodoanilino)-2-methyl-6-oxo-1,5-dihydropyridazine-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(I)cc2F)CC(=O)NN1C
InChIInChI=1S/C13H13FIN3O3/c1-18-12(13(20)21-2)10(6-11(19)17-18)16-9-4-3-7(15)5-8(9)14/h3-5,16H,6H2,1-2H3,(H,17,19)
InChIKeyHMYABYNHABUBBU-UHFFFAOYSA-N
XLogP1.59
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.17
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate
CID 25072119
methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-formylbenzoate
CID 156808966
(2,3,4,5,6-pentafluorophenyl) 3,4,5-trifluoro-2-(2-fluoro-4-iodoanilino)benzoate
CID 23398481
2-(2-fluoro-4-iodoanilino)-N-methoxy-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 59342492
methyl 2-fluoro-5-iodobenzoate
CID 24820379
5-amino-6-(2-fluoro-4-iodoanilino)-4-methoxy-3-methyl-1H-pyridin-2-one
CID 68785672
4-(2-fluoro-4-iodoanilino)-5-methyl-6-oxo-1H-pyridine-3-carboxylic acid
CID 174235320
methyl 2-amino-5-(2-chloro-4-iodoanilino)-4-fluorobenzoate
CID 107607620
5-acetyl-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxylic acid
CID 25188086
tert-butyl 2-(2-fluoro-4-iodoanilino)benzoate
CID 154151526
2-fluoro-N-(4-fluorophenyl)-4-iodoaniline
CID 174579692
[2-[4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] acetate
CID 25109799

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-fluoro-4-iodoanilino)-2-methyl-6-oxo-1,5-dihydropyridazine-3-carboxylate?
The IUPAC name of methyl 4-(2-fluoro-4-iodoanilino)-2-methyl-6-oxo-1,5-dihydropyridazine-3-carboxylate (CID 68807597) is methyl 4-(2-fluoro-4-iodoanilino)-2-methyl-6-oxo-1,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for methyl 4-(2-fluoro-4-iodoanilino)-2-methyl-6-oxo-1,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for methyl 4-(2-fluoro-4-iodoanilino)-2-methyl-6-oxo-1,5-dihydropyridazine-3-carboxylate is COC(=O)C1=C(Nc2ccc(I)cc2F)CC(=O)NN1C.
What is the InChIKey of methyl 4-(2-fluoro-4-iodoanilino)-2-methyl-6-oxo-1,5-dihydropyridazine-3-carboxylate?
The InChIKey is HMYABYNHABUBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FIN3O3/c1-18-12(13(20)21-2)10(6-11(19)17-18)16-9-4-3-7(15)5-8(9)14/h3-5,16H,6H2,1-2H3,(H,17,19).
What are the key properties of methyl 4-(2-fluoro-4-iodoanilino)-2-methyl-6-oxo-1,5-dihydropyridazine-3-carboxylate?
methyl 4-(2-fluoro-4-iodoanilino)-2-methyl-6-oxo-1,5-dihydropyridazine-3-carboxylate has a molecular weight of 405.17 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-fluoro-4-iodoanilino)-2-methyl-6-oxo-1,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 68807597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).