4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-2-fluorobenzoic acid

C14H13FN2O4 — CID 106698847

IUPAC4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-2-fluorobenzoic acid
SMILESCc1c(C)c(=O)n(Cc2ccc(C(=O)O)c(F)c2)[nH]c1=O
InChIInChI=1S/C14H13FN2O4/c1-7-8(2)13(19)17(16-12(7)18)6-9-3-4-10(14(20)21)11(15)5-9/h3-5H,6H2,1-2H3,(H,16,18)(H,20,21)
InChIKeyDRGRKXFHLZTCEY-UHFFFAOYSA-N
MW292.27 g/mol
LogP1.04
Rot. Bonds3

About 4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-2-fluorobenzoic acid

4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-2-fluorobenzoic acid (PubChem CID 106698847) has the molecular formula C14H13FN2O4 and a molecular weight of 292.27 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-2-fluorobenzoic acid
PubChem CID106698847
Molecular FormulaC14H13FN2O4
Molecular Weight292.27 g/mol
Exact Mass292.09
IUPAC Name4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-2-fluorobenzoic acid
SMILESCc1c(C)c(=O)n(Cc2ccc(C(=O)O)c(F)c2)[nH]c1=O
InChIInChI=1S/C14H13FN2O4/c1-7-8(2)13(19)17(16-12(7)18)6-9-3-4-10(14(20)21)11(15)5-9/h3-5H,6H2,1-2H3,(H,16,18)(H,20,21)
InChIKeyDRGRKXFHLZTCEY-UHFFFAOYSA-N
XLogP1.04
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-2-fluorobenzoic acid with MolForge

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Related Compounds

4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3-fluorobenzoic acid
CID 63271695
methyl 4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoate
CID 63271259
1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carboxylic acid
CID 82918916
4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-2-fluorobenzoic acid
CID 106698935
5-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 63271169
2-[(2-hydrazinyl-4-pyridinyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
CID 63271650
4-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid
CID 106698855
4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-2-fluorobenzoic acid
CID 106699342
2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoic acid
CID 106698788
2-fluoro-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoic acid
CID 106698907
2-fluoro-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzoic acid
CID 106699434
2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid
CID 106699430

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-2-fluorobenzoic acid (CID 106698847) is 4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-2-fluorobenzoic acid is Cc1c(C)c(=O)n(Cc2ccc(C(=O)O)c(F)c2)[nH]c1=O.
What is the InChIKey of 4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-2-fluorobenzoic acid?
The InChIKey is DRGRKXFHLZTCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4/c1-7-8(2)13(19)17(16-12(7)18)6-9-3-4-10(14(20)21)11(15)5-9/h3-5H,6H2,1-2H3,(H,16,18)(H,20,21).
What are the key properties of 4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-2-fluorobenzoic acid?
4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-2-fluorobenzoic acid has a molecular weight of 292.27 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106698847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).