2-[4-(difluoromethoxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid

C11H7F2N3O5 — CID 134124119

IUPAC2-[4-(difluoromethoxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(OC(F)F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C11H7F2N3O5/c12-10(13)21-6-3-1-5(2-4-6)16-11(20)14-8(17)7(15-16)9(18)19/h1-4,10H,(H,18,19)(H,14,17,20)
InChIKeyCIASTHFGANFEHG-UHFFFAOYSA-N
MW299.19 g/mol
LogP0.22
Rot. Bonds4

About 2-[4-(difluoromethoxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid

2-[4-(difluoromethoxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid (PubChem CID 134124119) has the molecular formula C11H7F2N3O5 and a molecular weight of 299.19 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
PubChem CID134124119
Molecular FormulaC11H7F2N3O5
Molecular Weight299.19 g/mol
Exact Mass299.04
IUPAC Name2-[4-(difluoromethoxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(OC(F)F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C11H7F2N3O5/c12-10(13)21-6-3-1-5(2-4-6)16-11(20)14-8(17)7(15-16)9(18)19/h1-4,10H,(H,18,19)(H,14,17,20)
InChIKeyCIASTHFGANFEHG-UHFFFAOYSA-N
XLogP0.22
TPSA114.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid (CID 134124119) is 2-[4-(difluoromethoxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid is O=C(O)c1nn(-c2ccc(OC(F)F)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The InChIKey is CIASTHFGANFEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2N3O5/c12-10(13)21-6-3-1-5(2-4-6)16-11(20)14-8(17)7(15-16)9(18)19/h1-4,10H,(H,18,19)(H,14,17,20).
What are the key properties of 2-[4-(difluoromethoxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
2-[4-(difluoromethoxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid has a molecular weight of 299.19 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid is sourced from PubChem (CID 134124119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).