(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)methyl-trifluoroboranuide

C7H8BF3N3O4- — CID 63798923

IUPAC(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)methyl-trifluoroboranuide
SMILESCCn1cc([N+](=O)[O-])c(=O)n(C[B-](F)(F)F)c1=O
InChIInChI=1S/C7H8BF3N3O4/c1-2-12-3-5(14(17)18)6(15)13(7(12)16)4-8(9,10)11/h3H,2,4H2,1H3/q-1
InChIKeyLMJYGZYHVFPSLS-UHFFFAOYSA-N
MW265.96 g/mol
LogP0.32
Rot. Bonds4

About (3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)methyl-trifluoroboranuide

(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)methyl-trifluoroboranuide (PubChem CID 63798923) has the molecular formula C7H8BF3N3O4- and a molecular weight of 265.96 g/mol. Its IUPAC name is (3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)methyl-trifluoroboranuide.

Molecular Properties

Compound Name(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)methyl-trifluoroboranuide
PubChem CID63798923
Molecular FormulaC7H8BF3N3O4-
Molecular Weight265.96 g/mol
Exact Mass266.06
IUPAC Name(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)methyl-trifluoroboranuide
SMILESCCn1cc([N+](=O)[O-])c(=O)n(C[B-](F)(F)F)c1=O
InChIInChI=1S/C7H8BF3N3O4/c1-2-12-3-5(14(17)18)6(15)13(7(12)16)4-8(9,10)11/h3H,2,4H2,1H3/q-1
InChIKeyLMJYGZYHVFPSLS-UHFFFAOYSA-N
XLogP0.32
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.96
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 (3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)methyl-trifluoroboranuide?
The IUPAC name of (3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)methyl-trifluoroboranuide (CID 63798923) is (3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)methyl-trifluoroboranuide.
What is the SMILES notation for (3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)methyl-trifluoroboranuide?
The canonical SMILES for (3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)methyl-trifluoroboranuide is CCn1cc([N+](=O)[O-])c(=O)n(C[B-](F)(F)F)c1=O.
What is the InChIKey of (3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)methyl-trifluoroboranuide?
The InChIKey is LMJYGZYHVFPSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BF3N3O4/c1-2-12-3-5(14(17)18)6(15)13(7(12)16)4-8(9,10)11/h3H,2,4H2,1H3/q-1.
What are the key properties of (3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)methyl-trifluoroboranuide?
(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)methyl-trifluoroboranuide has a molecular weight of 265.96 g/mol, XLogP of 0.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)methyl-trifluoroboranuide is sourced from PubChem (CID 63798923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).