2-(5-bromo-3-methyl-6-oxopyridazin-1-yl)acetic acid

C7H7BrN2O3 — CID 84705944

IUPAC2-(5-bromo-3-methyl-6-oxopyridazin-1-yl)acetic acid
SMILESCc1cc(Br)c(=O)n(CC(=O)O)n1
InChIInChI=1S/C7H7BrN2O3/c1-4-2-5(8)7(13)10(9-4)3-6(11)12/h2H,3H2,1H3,(H,11,12)
InChIKeyOPRQCKAYVFLGDP-UHFFFAOYSA-N
MW247.05 g/mol
LogP0.40
Rot. Bonds2

About 2-(5-bromo-3-methyl-6-oxopyridazin-1-yl)acetic acid

2-(5-bromo-3-methyl-6-oxopyridazin-1-yl)acetic acid (PubChem CID 84705944) has the molecular formula C7H7BrN2O3 and a molecular weight of 247.05 g/mol. Its IUPAC name is 2-(5-bromo-3-methyl-6-oxopyridazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-3-methyl-6-oxopyridazin-1-yl)acetic acid
PubChem CID84705944
Molecular FormulaC7H7BrN2O3
Molecular Weight247.05 g/mol
Exact Mass245.96
IUPAC Name2-(5-bromo-3-methyl-6-oxopyridazin-1-yl)acetic acid
SMILESCc1cc(Br)c(=O)n(CC(=O)O)n1
InChIInChI=1S/C7H7BrN2O3/c1-4-2-5(8)7(13)10(9-4)3-6(11)12/h2H,3H2,1H3,(H,11,12)
InChIKeyOPRQCKAYVFLGDP-UHFFFAOYSA-N
XLogP0.40
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.05
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(cyclobutanecarbonylamino)-3-methylpyrazol-1-yl]acetic acid
CID 154846411
2-(3-ethyl-5-methylpyrazol-1-yl)acetic acid
CID 83635686
2-ethyl-6-methyl-3-oxopyridazine-4-carboxylic acid
CID 82442699
2-(7-bromo-3-methylindazol-2-yl)acetic acid
CID 84729976
2-(7-bromo-3-methylindazol-1-yl)acetic acid
CID 84712293
propan-2-yl 2-(5-bromo-3-methylpyrazol-1-yl)acetate
CID 135394383
2-[5-[(5-fluorothiophen-2-yl)methylamino]-3-methylpyrazol-1-yl]acetic acid;hydrochloride
CID 126968101
2-(3-iodo-5-methylindazol-1-yl)acetic acid
CID 71223562
2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetic acid
CID 6625489
3-bromo-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
CID 104651144
5-methyl-2-(2-methylprop-2-enyl)pyrazole-3-carboxylic acid
CID 82280773
2-(5-fluoro-3-methylindazol-1-yl)acetic acid
CID 84675846

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-methyl-6-oxopyridazin-1-yl)acetic acid?
The IUPAC name of 2-(5-bromo-3-methyl-6-oxopyridazin-1-yl)acetic acid (CID 84705944) is 2-(5-bromo-3-methyl-6-oxopyridazin-1-yl)acetic acid.
What is the SMILES notation for 2-(5-bromo-3-methyl-6-oxopyridazin-1-yl)acetic acid?
The canonical SMILES for 2-(5-bromo-3-methyl-6-oxopyridazin-1-yl)acetic acid is Cc1cc(Br)c(=O)n(CC(=O)O)n1.
What is the InChIKey of 2-(5-bromo-3-methyl-6-oxopyridazin-1-yl)acetic acid?
The InChIKey is OPRQCKAYVFLGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O3/c1-4-2-5(8)7(13)10(9-4)3-6(11)12/h2H,3H2,1H3,(H,11,12).
What are the key properties of 2-(5-bromo-3-methyl-6-oxopyridazin-1-yl)acetic acid?
2-(5-bromo-3-methyl-6-oxopyridazin-1-yl)acetic acid has a molecular weight of 247.05 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-methyl-6-oxopyridazin-1-yl)acetic acid is sourced from PubChem (CID 84705944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).