5-fluoro-3-[(5-nitrofuran-2-yl)methoxycarbonyl]-2,6-dioxopyrimidine-1-carboxylic acid

C11H6FN3O9 — CID 175190515

IUPAC5-fluoro-3-[(5-nitrofuran-2-yl)methoxycarbonyl]-2,6-dioxopyrimidine-1-carboxylic acid
SMILESO=C(OCc1ccc([N+](=O)[O-])o1)n1cc(F)c(=O)n(C(=O)O)c1=O
InChIInChI=1S/C11H6FN3O9/c12-6-3-13(9(17)14(8(6)16)10(18)19)11(20)23-4-5-1-2-7(24-5)15(21)22/h1-3H,4H2,(H,18,19)
InChIKeyXPYIECSPBLWELG-UHFFFAOYSA-N
MW343.18 g/mol
LogP0.36
Rot. Bonds3

About 5-fluoro-3-[(5-nitrofuran-2-yl)methoxycarbonyl]-2,6-dioxopyrimidine-1-carboxylic acid

5-fluoro-3-[(5-nitrofuran-2-yl)methoxycarbonyl]-2,6-dioxopyrimidine-1-carboxylic acid (PubChem CID 175190515) has the molecular formula C11H6FN3O9 and a molecular weight of 343.18 g/mol. Its IUPAC name is 5-fluoro-3-[(5-nitrofuran-2-yl)methoxycarbonyl]-2,6-dioxopyrimidine-1-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-3-[(5-nitrofuran-2-yl)methoxycarbonyl]-2,6-dioxopyrimidine-1-carboxylic acid
PubChem CID175190515
Molecular FormulaC11H6FN3O9
Molecular Weight343.18 g/mol
Exact Mass343.01
IUPAC Name5-fluoro-3-[(5-nitrofuran-2-yl)methoxycarbonyl]-2,6-dioxopyrimidine-1-carboxylic acid
SMILESO=C(OCc1ccc([N+](=O)[O-])o1)n1cc(F)c(=O)n(C(=O)O)c1=O
InChIInChI=1S/C11H6FN3O9/c12-6-3-13(9(17)14(8(6)16)10(18)19)11(20)23-4-5-1-2-7(24-5)15(21)22/h1-3H,4H2,(H,18,19)
InChIKeyXPYIECSPBLWELG-UHFFFAOYSA-N
XLogP0.36
TPSA163.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[(5-nitrofuran-2-yl)methoxycarbonyl]-2,6-dioxopyrimidine-1-carboxylic acid?
The IUPAC name of 5-fluoro-3-[(5-nitrofuran-2-yl)methoxycarbonyl]-2,6-dioxopyrimidine-1-carboxylic acid (CID 175190515) is 5-fluoro-3-[(5-nitrofuran-2-yl)methoxycarbonyl]-2,6-dioxopyrimidine-1-carboxylic acid.
What is the SMILES notation for 5-fluoro-3-[(5-nitrofuran-2-yl)methoxycarbonyl]-2,6-dioxopyrimidine-1-carboxylic acid?
The canonical SMILES for 5-fluoro-3-[(5-nitrofuran-2-yl)methoxycarbonyl]-2,6-dioxopyrimidine-1-carboxylic acid is O=C(OCc1ccc([N+](=O)[O-])o1)n1cc(F)c(=O)n(C(=O)O)c1=O.
What is the InChIKey of 5-fluoro-3-[(5-nitrofuran-2-yl)methoxycarbonyl]-2,6-dioxopyrimidine-1-carboxylic acid?
The InChIKey is XPYIECSPBLWELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6FN3O9/c12-6-3-13(9(17)14(8(6)16)10(18)19)11(20)23-4-5-1-2-7(24-5)15(21)22/h1-3H,4H2,(H,18,19).
What are the key properties of 5-fluoro-3-[(5-nitrofuran-2-yl)methoxycarbonyl]-2,6-dioxopyrimidine-1-carboxylic acid?
5-fluoro-3-[(5-nitrofuran-2-yl)methoxycarbonyl]-2,6-dioxopyrimidine-1-carboxylic acid has a molecular weight of 343.18 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[(5-nitrofuran-2-yl)methoxycarbonyl]-2,6-dioxopyrimidine-1-carboxylic acid is sourced from PubChem (CID 175190515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).