2-(4-chloro-6-fluoro-2,3-dimethoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid

C12H9ClFN3O6 — CID 134100831

IUPAC2-(4-chloro-6-fluoro-2,3-dimethoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
SMILESCOc1c(Cl)cc(F)c(-n2nc(C(=O)O)c(=O)[nH]c2=O)c1OC
InChIInChI=1S/C12H9ClFN3O6/c1-22-8-4(13)3-5(14)7(9(8)23-2)17-12(21)15-10(18)6(16-17)11(19)20/h3H,1-2H3,(H,19,20)(H,15,18,21)
InChIKeyMXWVRCLTJKOHLN-UHFFFAOYSA-N
MW345.67 g/mol
LogP0.43
Rot. Bonds4

About 2-(4-chloro-6-fluoro-2,3-dimethoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid

2-(4-chloro-6-fluoro-2,3-dimethoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid (PubChem CID 134100831) has the molecular formula C12H9ClFN3O6 and a molecular weight of 345.67 g/mol. Its IUPAC name is 2-(4-chloro-6-fluoro-2,3-dimethoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-chloro-6-fluoro-2,3-dimethoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
PubChem CID134100831
Molecular FormulaC12H9ClFN3O6
Molecular Weight345.67 g/mol
Exact Mass345.02
IUPAC Name2-(4-chloro-6-fluoro-2,3-dimethoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
SMILESCOc1c(Cl)cc(F)c(-n2nc(C(=O)O)c(=O)[nH]c2=O)c1OC
InChIInChI=1S/C12H9ClFN3O6/c1-22-8-4(13)3-5(14)7(9(8)23-2)17-12(21)15-10(18)6(16-17)11(19)20/h3H,1-2H3,(H,19,20)(H,15,18,21)
InChIKeyMXWVRCLTJKOHLN-UHFFFAOYSA-N
XLogP0.43
TPSA123.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.67
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(4-chloro-6-fluoro-2,3-dimethoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid with MolForge

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Related Compounds

2-(5-acetyl-2-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 171984932
2-[3,5-dichloro-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 177195959
2-(3-bromo-4-chlorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 134123754
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 59834482
2-(3,5-dichloro-4-methoxyphenyl)-6-methyl-1,2,4-triazine-3,5-dione
CID 166847894
2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 4186658
2-[4-(4-acetyl-2-ethylphenoxy)-3-chloro-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 134090666
2-[3,5-dichloro-4-[(1-cyclopropyl-6-oxo-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 164765815
2-[4-(difluoromethoxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 134124119
2-(3-bromophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 75481580
1,5-bis(4-chlorophenyl)-4-methoxypyrazole-3-carboxylic acid
CID 66862655
2-[4-[(4-chlorophenyl)-cyanomethyl]-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 21288228

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-6-fluoro-2,3-dimethoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The IUPAC name of 2-(4-chloro-6-fluoro-2,3-dimethoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid (CID 134100831) is 2-(4-chloro-6-fluoro-2,3-dimethoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid.
What is the SMILES notation for 2-(4-chloro-6-fluoro-2,3-dimethoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The canonical SMILES for 2-(4-chloro-6-fluoro-2,3-dimethoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid is COc1c(Cl)cc(F)c(-n2nc(C(=O)O)c(=O)[nH]c2=O)c1OC.
What is the InChIKey of 2-(4-chloro-6-fluoro-2,3-dimethoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The InChIKey is MXWVRCLTJKOHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3O6/c1-22-8-4(13)3-5(14)7(9(8)23-2)17-12(21)15-10(18)6(16-17)11(19)20/h3H,1-2H3,(H,19,20)(H,15,18,21).
What are the key properties of 2-(4-chloro-6-fluoro-2,3-dimethoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
2-(4-chloro-6-fluoro-2,3-dimethoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid has a molecular weight of 345.67 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-6-fluoro-2,3-dimethoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid is sourced from PubChem (CID 134100831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).