5-bromo-3-methoxycarbonyl-6-oxo-1-phenylpyridazin-4-olate

C12H8BrN2O4- — CID 51372770

IUPAC5-bromo-3-methoxycarbonyl-6-oxo-1-phenylpyridazin-4-olate
SMILESCOC(=O)c1nn(-c2ccccc2)c(=O)c(Br)c1[O-]
InChIInChI=1S/C12H9BrN2O4/c1-19-12(18)9-10(16)8(13)11(17)15(14-9)7-5-3-2-4-6-7/h2-6,16H,1H3/p-1
InChIKeyFOZLZGIOPRDAHY-UHFFFAOYSA-M
MW324.11 g/mol
LogP0.86
Rot. Bonds2

About 5-bromo-3-methoxycarbonyl-6-oxo-1-phenylpyridazin-4-olate

5-bromo-3-methoxycarbonyl-6-oxo-1-phenylpyridazin-4-olate (PubChem CID 51372770) has the molecular formula C12H8BrN2O4- and a molecular weight of 324.11 g/mol. Its IUPAC name is 5-bromo-3-methoxycarbonyl-6-oxo-1-phenylpyridazin-4-olate.

Molecular Properties

Compound Name5-bromo-3-methoxycarbonyl-6-oxo-1-phenylpyridazin-4-olate
PubChem CID51372770
Molecular FormulaC12H8BrN2O4-
Molecular Weight324.11 g/mol
Exact Mass322.97
IUPAC Name5-bromo-3-methoxycarbonyl-6-oxo-1-phenylpyridazin-4-olate
SMILESCOC(=O)c1nn(-c2ccccc2)c(=O)c(Br)c1[O-]
InChIInChI=1S/C12H9BrN2O4/c1-19-12(18)9-10(16)8(13)11(17)15(14-9)7-5-3-2-4-6-7/h2-6,16H,1H3/p-1
InChIKeyFOZLZGIOPRDAHY-UHFFFAOYSA-M
XLogP0.86
TPSA84.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.11
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-bromo-5-tert-butyl-1-phenylpyrazole-3-carboxylate
CID 53263021
5-methoxycarbonyl-3-oxo-2-phenyl-6-(trifluoromethyl)pyridazin-4-olate
CID 54719430
methyl 4-oxo-1-phenyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazole-3-carboxylate
CID 56589821
dimethyl 4-oxo-1-phenyl-6-propan-2-ylpyridazine-3,5-dicarboxylate
CID 14031226
methyl 5-amino-7-methyl-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 2814245
methyl 6-oxo-1-phenyl-4H-thieno[3,4-d]pyrazole-3-carboxylate
CID 57412371
4-bromo-5-methoxy-N-methyl-1-phenylpyrazole-3-carboxamide
CID 139804749
dimethyl 5-(methoxymethyl)-1-phenylpyrazole-3,4-dicarboxylate
CID 15942029
methyl 4-hydroxy-2,5-dioxo-3,6-diphenylpyrano[2,3-d]pyridazine-8-carboxylate
CID 54712141
methyl 4-bromo-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-1-phenylpyrazole-3-carboxylate
CID 102361926
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
methyl 5-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-2-carboxylate
CID 24509390

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methoxycarbonyl-6-oxo-1-phenylpyridazin-4-olate?
The IUPAC name of 5-bromo-3-methoxycarbonyl-6-oxo-1-phenylpyridazin-4-olate (CID 51372770) is 5-bromo-3-methoxycarbonyl-6-oxo-1-phenylpyridazin-4-olate.
What is the SMILES notation for 5-bromo-3-methoxycarbonyl-6-oxo-1-phenylpyridazin-4-olate?
The canonical SMILES for 5-bromo-3-methoxycarbonyl-6-oxo-1-phenylpyridazin-4-olate is COC(=O)c1nn(-c2ccccc2)c(=O)c(Br)c1[O-].
What is the InChIKey of 5-bromo-3-methoxycarbonyl-6-oxo-1-phenylpyridazin-4-olate?
The InChIKey is FOZLZGIOPRDAHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9BrN2O4/c1-19-12(18)9-10(16)8(13)11(17)15(14-9)7-5-3-2-4-6-7/h2-6,16H,1H3/p-1.
What are the key properties of 5-bromo-3-methoxycarbonyl-6-oxo-1-phenylpyridazin-4-olate?
5-bromo-3-methoxycarbonyl-6-oxo-1-phenylpyridazin-4-olate has a molecular weight of 324.11 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methoxycarbonyl-6-oxo-1-phenylpyridazin-4-olate is sourced from PubChem (CID 51372770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).