3-bromo-4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoic acid

C12H9BrN2O4 — CID 102766019

IUPAC3-bromo-4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2[nH]c(=O)ccc2=O)c(Br)c1
InChIInChI=1S/C12H9BrN2O4/c13-9-5-7(12(18)19)1-2-8(9)6-15-11(17)4-3-10(16)14-15/h1-5H,6H2,(H,14,16)(H,18,19)
InChIKeyLSGYRPXUCGTOFY-UHFFFAOYSA-N
MW325.12 g/mol
LogP1.05
Rot. Bonds3

About 3-bromo-4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoic acid

3-bromo-4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoic acid (PubChem CID 102766019) has the molecular formula C12H9BrN2O4 and a molecular weight of 325.12 g/mol. Its IUPAC name is 3-bromo-4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoic acid
PubChem CID102766019
Molecular FormulaC12H9BrN2O4
Molecular Weight325.12 g/mol
Exact Mass323.97
IUPAC Name3-bromo-4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2[nH]c(=O)ccc2=O)c(Br)c1
InChIInChI=1S/C12H9BrN2O4/c13-9-5-7(12(18)19)1-2-8(9)6-15-11(17)4-3-10(16)14-15/h1-5H,6H2,(H,14,16)(H,18,19)
InChIKeyLSGYRPXUCGTOFY-UHFFFAOYSA-N
XLogP1.05
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-[(6-oxopyridazin-1-yl)methyl]benzoic acid
CID 102766189
3-bromo-4-[(4-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 102766201
3-bromo-4-[(2-oxoazocan-1-yl)methyl]benzoic acid
CID 102766078
2-[[4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-2,5-dimethylphenyl]methyl]-1H-pyridazine-3,6-dione
CID 3495098
3-bromo-4-(chloromethyl)benzoic acid
CID 91883093
2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 62019352
3-bromo-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzoic acid
CID 102766198
3-bromo-4-(1,4-diazepan-1-ylmethyl)benzoic acid
CID 102767086
3-bromo-4-(2-oxopropyl)benzoic acid
CID 131211754
3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzenecarbothioamide
CID 24695316
3-bromo-4-[(3,5-dimethylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride
CID 68982058
3-bromo-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
CID 104651144

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoic acid (CID 102766019) is 3-bromo-4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoic acid is O=C(O)c1ccc(Cn2[nH]c(=O)ccc2=O)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoic acid?
The InChIKey is LSGYRPXUCGTOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O4/c13-9-5-7(12(18)19)1-2-8(9)6-15-11(17)4-3-10(16)14-15/h1-5H,6H2,(H,14,16)(H,18,19).
What are the key properties of 3-bromo-4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoic acid?
3-bromo-4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoic acid has a molecular weight of 325.12 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoic acid is sourced from PubChem (CID 102766019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).