2-fluoro-2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetic acid

C7H6FN3O6 — CID 81298157

IUPAC2-fluoro-2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetic acid
SMILESCn1cc([N+](=O)[O-])c(=O)n(C(F)C(=O)O)c1=O
InChIInChI=1S/C7H6FN3O6/c1-9-2-3(11(16)17)5(12)10(7(9)15)4(8)6(13)14/h2,4H,1H3,(H,13,14)
InChIKeyRFBNSEUPVJOJLC-UHFFFAOYSA-N
MW247.14 g/mol
LogP-0.99
Rot. Bonds3

About 2-fluoro-2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetic acid

2-fluoro-2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetic acid (PubChem CID 81298157) has the molecular formula C7H6FN3O6 and a molecular weight of 247.14 g/mol. Its IUPAC name is 2-fluoro-2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-fluoro-2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetic acid
PubChem CID81298157
Molecular FormulaC7H6FN3O6
Molecular Weight247.14 g/mol
Exact Mass247.02
IUPAC Name2-fluoro-2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetic acid
SMILESCn1cc([N+](=O)[O-])c(=O)n(C(F)C(=O)O)c1=O
InChIInChI=1S/C7H6FN3O6/c1-9-2-3(11(16)17)5(12)10(7(9)15)4(8)6(13)14/h2,4H,1H3,(H,13,14)
InChIKeyRFBNSEUPVJOJLC-UHFFFAOYSA-N
XLogP-0.99
TPSA124.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.14
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-fluoro-2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetic acid?
The IUPAC name of 2-fluoro-2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetic acid (CID 81298157) is 2-fluoro-2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetic acid.
What is the SMILES notation for 2-fluoro-2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetic acid?
The canonical SMILES for 2-fluoro-2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetic acid is Cn1cc([N+](=O)[O-])c(=O)n(C(F)C(=O)O)c1=O.
What is the InChIKey of 2-fluoro-2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetic acid?
The InChIKey is RFBNSEUPVJOJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FN3O6/c1-9-2-3(11(16)17)5(12)10(7(9)15)4(8)6(13)14/h2,4H,1H3,(H,13,14).
What are the key properties of 2-fluoro-2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetic acid?
2-fluoro-2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetic acid has a molecular weight of 247.14 g/mol, XLogP of -0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetic acid is sourced from PubChem (CID 81298157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).