bis[(5-nitrofuran-2-yl)methyl] 5-fluoro-2,4-dioxopyrimidine-1,3-dicarboxylate

C16H9FN4O12 — CID 175697972

IUPACbis[(5-nitrofuran-2-yl)methyl] 5-fluoro-2,4-dioxopyrimidine-1,3-dicarboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])o1)n1cc(F)c(=O)n(C(=O)OCc2ccc([N+](=O)[O-])o2)c1=O
InChIInChI=1S/C16H9FN4O12/c17-10-5-18(15(24)30-6-8-1-3-11(32-8)20(26)27)14(23)19(13(10)22)16(25)31-7-9-2-4-12(33-9)21(28)29/h1-5H,6-7H2
InChIKeyGPGWPFICKSDAFE-UHFFFAOYSA-N
MW468.26 g/mol
LogP1.52
Rot. Bonds6

About bis[(5-nitrofuran-2-yl)methyl] 5-fluoro-2,4-dioxopyrimidine-1,3-dicarboxylate

bis[(5-nitrofuran-2-yl)methyl] 5-fluoro-2,4-dioxopyrimidine-1,3-dicarboxylate (PubChem CID 175697972) has the molecular formula C16H9FN4O12 and a molecular weight of 468.26 g/mol. Its IUPAC name is bis[(5-nitrofuran-2-yl)methyl] 5-fluoro-2,4-dioxopyrimidine-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[(5-nitrofuran-2-yl)methyl] 5-fluoro-2,4-dioxopyrimidine-1,3-dicarboxylate
PubChem CID175697972
Molecular FormulaC16H9FN4O12
Molecular Weight468.26 g/mol
Exact Mass468.02
IUPAC Namebis[(5-nitrofuran-2-yl)methyl] 5-fluoro-2,4-dioxopyrimidine-1,3-dicarboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])o1)n1cc(F)c(=O)n(C(=O)OCc2ccc([N+](=O)[O-])o2)c1=O
InChIInChI=1S/C16H9FN4O12/c17-10-5-18(15(24)30-6-8-1-3-11(32-8)20(26)27)14(23)19(13(10)22)16(25)31-7-9-2-4-12(33-9)21(28)29/h1-5H,6-7H2
InChIKeyGPGWPFICKSDAFE-UHFFFAOYSA-N
XLogP1.52
TPSA209.16 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.26
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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 bis[(5-nitrofuran-2-yl)methyl] 5-fluoro-2,4-dioxopyrimidine-1,3-dicarboxylate?
The IUPAC name of bis[(5-nitrofuran-2-yl)methyl] 5-fluoro-2,4-dioxopyrimidine-1,3-dicarboxylate (CID 175697972) is bis[(5-nitrofuran-2-yl)methyl] 5-fluoro-2,4-dioxopyrimidine-1,3-dicarboxylate.
What is the SMILES notation for bis[(5-nitrofuran-2-yl)methyl] 5-fluoro-2,4-dioxopyrimidine-1,3-dicarboxylate?
The canonical SMILES for bis[(5-nitrofuran-2-yl)methyl] 5-fluoro-2,4-dioxopyrimidine-1,3-dicarboxylate is O=C(OCc1ccc([N+](=O)[O-])o1)n1cc(F)c(=O)n(C(=O)OCc2ccc([N+](=O)[O-])o2)c1=O.
What is the InChIKey of bis[(5-nitrofuran-2-yl)methyl] 5-fluoro-2,4-dioxopyrimidine-1,3-dicarboxylate?
The InChIKey is GPGWPFICKSDAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FN4O12/c17-10-5-18(15(24)30-6-8-1-3-11(32-8)20(26)27)14(23)19(13(10)22)16(25)31-7-9-2-4-12(33-9)21(28)29/h1-5H,6-7H2.
What are the key properties of bis[(5-nitrofuran-2-yl)methyl] 5-fluoro-2,4-dioxopyrimidine-1,3-dicarboxylate?
bis[(5-nitrofuran-2-yl)methyl] 5-fluoro-2,4-dioxopyrimidine-1,3-dicarboxylate has a molecular weight of 468.26 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(5-nitrofuran-2-yl)methyl] 5-fluoro-2,4-dioxopyrimidine-1,3-dicarboxylate is sourced from PubChem (CID 175697972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).