1-[2-(difluoromethoxy)phenyl]-2,4-dioxopyrimidine-5-carboxylic acid

C12H8F2N2O5 — CID 79873749

IUPAC1-[2-(difluoromethoxy)phenyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn(-c2ccccc2OC(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C12H8F2N2O5/c13-11(14)21-8-4-2-1-3-7(8)16-5-6(10(18)19)9(17)15-12(16)20/h1-5,11H,(H,18,19)(H,15,17,20)
InChIKeyNLTNGIUVBFDVAA-UHFFFAOYSA-N
MW298.20 g/mol
LogP0.83
Rot. Bonds4

About 1-[2-(difluoromethoxy)phenyl]-2,4-dioxopyrimidine-5-carboxylic acid

1-[2-(difluoromethoxy)phenyl]-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 79873749) has the molecular formula C12H8F2N2O5 and a molecular weight of 298.20 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID79873749
Molecular FormulaC12H8F2N2O5
Molecular Weight298.20 g/mol
Exact Mass298.04
IUPAC Name1-[2-(difluoromethoxy)phenyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn(-c2ccccc2OC(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C12H8F2N2O5/c13-11(14)21-8-4-2-1-3-7(8)16-5-6(10(18)19)9(17)15-12(16)20/h1-5,11H,(H,18,19)(H,15,17,20)
InChIKeyNLTNGIUVBFDVAA-UHFFFAOYSA-N
XLogP0.83
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-2,4-dioxopyrimidine-5-carboxylic acid (CID 79873749) is 1-[2-(difluoromethoxy)phenyl]-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-2,4-dioxopyrimidine-5-carboxylic acid is O=C(O)c1cn(-c2ccccc2OC(F)F)c(=O)[nH]c1=O.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is NLTNGIUVBFDVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O5/c13-11(14)21-8-4-2-1-3-7(8)16-5-6(10(18)19)9(17)15-12(16)20/h1-5,11H,(H,18,19)(H,15,17,20).
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-2,4-dioxopyrimidine-5-carboxylic acid?
1-[2-(difluoromethoxy)phenyl]-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 298.20 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)phenyl]-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 79873749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).