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

C12H8BrFN2O3 — CID 58072333

IUPAC1-(3-bromo-2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
SMILESCc1cn(-c2cccc(Br)c2F)nc(C(=O)O)c1=O
InChIInChI=1S/C12H8BrFN2O3/c1-6-5-16(15-10(11(6)17)12(18)19)8-4-2-3-7(13)9(8)14/h2-5H,1H3,(H,18,19)
InChIKeyVVKQOKSDVCCEDS-UHFFFAOYSA-N
MW327.11 g/mol
LogP2.14
Rot. Bonds2

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

1-(3-bromo-2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid (PubChem CID 58072333) has the molecular formula C12H8BrFN2O3 and a molecular weight of 327.11 g/mol. Its IUPAC name is 1-(3-bromo-2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
PubChem CID58072333
Molecular FormulaC12H8BrFN2O3
Molecular Weight327.11 g/mol
Exact Mass325.97
IUPAC Name1-(3-bromo-2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
SMILESCc1cn(-c2cccc(Br)c2F)nc(C(=O)O)c1=O
InChIInChI=1S/C12H8BrFN2O3/c1-6-5-16(15-10(11(6)17)12(18)19)8-4-2-3-7(13)9(8)14/h2-5H,1H3,(H,18,19)
InChIKeyVVKQOKSDVCCEDS-UHFFFAOYSA-N
XLogP2.14
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.11
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-(3-bromo-2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid (CID 58072333) is 1-(3-bromo-2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-(3-bromo-2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid is Cc1cn(-c2cccc(Br)c2F)nc(C(=O)O)c1=O.
What is the InChIKey of 1-(3-bromo-2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid?
The InChIKey is VVKQOKSDVCCEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2O3/c1-6-5-16(15-10(11(6)17)12(18)19)8-4-2-3-7(13)9(8)14/h2-5H,1H3,(H,18,19).
What are the key properties of 1-(3-bromo-2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid?
1-(3-bromo-2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid has a molecular weight of 327.11 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 58072333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).