methyl 4-(4-bromo-2-chloroanilino)-5-fluoro-6-oxo-1H-pyridazine-3-carboxylate

C12H8BrClFN3O3 — CID 69100438

IUPACmethyl 4-(4-bromo-2-chloroanilino)-5-fluoro-6-oxo-1H-pyridazine-3-carboxylate
SMILESCOC(=O)c1n[nH]c(=O)c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C12H8BrClFN3O3/c1-21-12(20)10-9(8(15)11(19)18-17-10)16-7-3-2-5(13)4-6(7)14/h2-4H,1H3,(H2,16,18,19)
InChIKeySZPMDCWZSHRKGT-UHFFFAOYSA-N
MW376.57 g/mol
LogP2.86
Rot. Bonds3

About methyl 4-(4-bromo-2-chloroanilino)-5-fluoro-6-oxo-1H-pyridazine-3-carboxylate

methyl 4-(4-bromo-2-chloroanilino)-5-fluoro-6-oxo-1H-pyridazine-3-carboxylate (PubChem CID 69100438) has the molecular formula C12H8BrClFN3O3 and a molecular weight of 376.57 g/mol. Its IUPAC name is methyl 4-(4-bromo-2-chloroanilino)-5-fluoro-6-oxo-1H-pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromo-2-chloroanilino)-5-fluoro-6-oxo-1H-pyridazine-3-carboxylate
PubChem CID69100438
Molecular FormulaC12H8BrClFN3O3
Molecular Weight376.57 g/mol
Exact Mass374.94
IUPAC Namemethyl 4-(4-bromo-2-chloroanilino)-5-fluoro-6-oxo-1H-pyridazine-3-carboxylate
SMILESCOC(=O)c1n[nH]c(=O)c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C12H8BrClFN3O3/c1-21-12(20)10-9(8(15)11(19)18-17-10)16-7-3-2-5(13)4-6(7)14/h2-4H,1H3,(H2,16,18,19)
InChIKeySZPMDCWZSHRKGT-UHFFFAOYSA-N
XLogP2.86
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromo-2-chloroanilino)-5-fluoro-6-oxo-1H-pyridazine-3-carboxylate?
The IUPAC name of methyl 4-(4-bromo-2-chloroanilino)-5-fluoro-6-oxo-1H-pyridazine-3-carboxylate (CID 69100438) is methyl 4-(4-bromo-2-chloroanilino)-5-fluoro-6-oxo-1H-pyridazine-3-carboxylate.
What is the SMILES notation for methyl 4-(4-bromo-2-chloroanilino)-5-fluoro-6-oxo-1H-pyridazine-3-carboxylate?
The canonical SMILES for methyl 4-(4-bromo-2-chloroanilino)-5-fluoro-6-oxo-1H-pyridazine-3-carboxylate is COC(=O)c1n[nH]c(=O)c(F)c1Nc1ccc(Br)cc1Cl.
What is the InChIKey of methyl 4-(4-bromo-2-chloroanilino)-5-fluoro-6-oxo-1H-pyridazine-3-carboxylate?
The InChIKey is SZPMDCWZSHRKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClFN3O3/c1-21-12(20)10-9(8(15)11(19)18-17-10)16-7-3-2-5(13)4-6(7)14/h2-4H,1H3,(H2,16,18,19).
What are the key properties of methyl 4-(4-bromo-2-chloroanilino)-5-fluoro-6-oxo-1H-pyridazine-3-carboxylate?
methyl 4-(4-bromo-2-chloroanilino)-5-fluoro-6-oxo-1H-pyridazine-3-carboxylate has a molecular weight of 376.57 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromo-2-chloroanilino)-5-fluoro-6-oxo-1H-pyridazine-3-carboxylate is sourced from PubChem (CID 69100438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).