[4-(2,5-dioxopyrrol-1-yl)-1,3-dimethylimidazol-1-ium-2-yl]-trifluoroboranuide

C9H9BF3N3O2 — CID 139186372

IUPAC[4-(2,5-dioxopyrrol-1-yl)-1,3-dimethylimidazol-1-ium-2-yl]-trifluoroboranuide
SMILESCn1c(N2C(=O)C=CC2=O)c[n+](C)c1[B-](F)(F)F
InChIInChI=1S/C9H9BF3N3O2/c1-14-5-6(15(2)9(14)10(11,12)13)16-7(17)3-4-8(16)18/h3-5H,1-2H3
InChIKeyPISWXTDCQZXLTN-UHFFFAOYSA-N
MW259.00 g/mol
LogP-0.67
Rot. Bonds2

About [4-(2,5-dioxopyrrol-1-yl)-1,3-dimethylimidazol-1-ium-2-yl]-trifluoroboranuide

[4-(2,5-dioxopyrrol-1-yl)-1,3-dimethylimidazol-1-ium-2-yl]-trifluoroboranuide (PubChem CID 139186372) has the molecular formula C9H9BF3N3O2 and a molecular weight of 259.00 g/mol. Its IUPAC name is [4-(2,5-dioxopyrrol-1-yl)-1,3-dimethylimidazol-1-ium-2-yl]-trifluoroboranuide.

Molecular Properties

Compound Name[4-(2,5-dioxopyrrol-1-yl)-1,3-dimethylimidazol-1-ium-2-yl]-trifluoroboranuide
PubChem CID139186372
Molecular FormulaC9H9BF3N3O2
Molecular Weight259.00 g/mol
Exact Mass259.07
IUPAC Name[4-(2,5-dioxopyrrol-1-yl)-1,3-dimethylimidazol-1-ium-2-yl]-trifluoroboranuide
SMILESCn1c(N2C(=O)C=CC2=O)c[n+](C)c1[B-](F)(F)F
InChIInChI=1S/C9H9BF3N3O2/c1-14-5-6(15(2)9(14)10(11,12)13)16-7(17)3-4-8(16)18/h3-5H,1-2H3
InChIKeyPISWXTDCQZXLTN-UHFFFAOYSA-N
XLogP-0.67
TPSA46.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.00
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dioxopyrrol-1-yl)-1,3-dimethylimidazol-1-ium-2-yl]-trifluoroboranuide?
The IUPAC name of [4-(2,5-dioxopyrrol-1-yl)-1,3-dimethylimidazol-1-ium-2-yl]-trifluoroboranuide (CID 139186372) is [4-(2,5-dioxopyrrol-1-yl)-1,3-dimethylimidazol-1-ium-2-yl]-trifluoroboranuide.
What is the SMILES notation for [4-(2,5-dioxopyrrol-1-yl)-1,3-dimethylimidazol-1-ium-2-yl]-trifluoroboranuide?
The canonical SMILES for [4-(2,5-dioxopyrrol-1-yl)-1,3-dimethylimidazol-1-ium-2-yl]-trifluoroboranuide is Cn1c(N2C(=O)C=CC2=O)c[n+](C)c1[B-](F)(F)F.
What is the InChIKey of [4-(2,5-dioxopyrrol-1-yl)-1,3-dimethylimidazol-1-ium-2-yl]-trifluoroboranuide?
The InChIKey is PISWXTDCQZXLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BF3N3O2/c1-14-5-6(15(2)9(14)10(11,12)13)16-7(17)3-4-8(16)18/h3-5H,1-2H3.
What are the key properties of [4-(2,5-dioxopyrrol-1-yl)-1,3-dimethylimidazol-1-ium-2-yl]-trifluoroboranuide?
[4-(2,5-dioxopyrrol-1-yl)-1,3-dimethylimidazol-1-ium-2-yl]-trifluoroboranuide has a molecular weight of 259.00 g/mol, XLogP of -0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dioxopyrrol-1-yl)-1,3-dimethylimidazol-1-ium-2-yl]-trifluoroboranuide is sourced from PubChem (CID 139186372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).