1-(3-bromo-2-fluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid

C12H8BrFN2O4 — CID 59436190

IUPAC1-(3-bromo-2-fluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid
SMILESCOc1cn(-c2cccc(Br)c2F)nc(C(=O)O)c1=O
InChIInChI=1S/C12H8BrFN2O4/c1-20-8-5-16(15-10(11(8)17)12(18)19)7-4-2-3-6(13)9(7)14/h2-5H,1H3,(H,18,19)
InChIKeyCJJGXHYCYGOGNN-UHFFFAOYSA-N
MW343.11 g/mol
LogP1.84
Rot. Bonds3

About 1-(3-bromo-2-fluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid

1-(3-bromo-2-fluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid (PubChem CID 59436190) has the molecular formula C12H8BrFN2O4 and a molecular weight of 343.11 g/mol. Its IUPAC name is 1-(3-bromo-2-fluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-2-fluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid
PubChem CID59436190
Molecular FormulaC12H8BrFN2O4
Molecular Weight343.11 g/mol
Exact Mass341.97
IUPAC Name1-(3-bromo-2-fluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid
SMILESCOc1cn(-c2cccc(Br)c2F)nc(C(=O)O)c1=O
InChIInChI=1S/C12H8BrFN2O4/c1-20-8-5-16(15-10(11(8)17)12(18)19)7-4-2-3-6(13)9(7)14/h2-5H,1H3,(H,18,19)
InChIKeyCJJGXHYCYGOGNN-UHFFFAOYSA-N
XLogP1.84
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.11
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-(3-bromo-2-fluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid (CID 59436190) is 1-(3-bromo-2-fluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-2-fluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-(3-bromo-2-fluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid is COc1cn(-c2cccc(Br)c2F)nc(C(=O)O)c1=O.
What is the InChIKey of 1-(3-bromo-2-fluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid?
The InChIKey is CJJGXHYCYGOGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2O4/c1-20-8-5-16(15-10(11(8)17)12(18)19)7-4-2-3-6(13)9(7)14/h2-5H,1H3,(H,18,19).
What are the key properties of 1-(3-bromo-2-fluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid?
1-(3-bromo-2-fluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid has a molecular weight of 343.11 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-fluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 59436190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).