6-bromo-3-(3-fluorophenyl)-3,4,8-trimethyl-2H-imidazo[1,5-a]pyridin-4-ium-1,5-dione

C16H15BrFN2O2+ — CID 163911997

IUPAC6-bromo-3-(3-fluorophenyl)-3,4,8-trimethyl-2H-imidazo[1,5-a]pyridin-4-ium-1,5-dione
SMILESCC1=C2C(=O)NC(C)(c3cccc(F)c3)[N+]2(C)C(=O)C(Br)=C1
InChIInChI=1S/C16H14BrFN2O2/c1-9-7-12(17)15(22)20(3)13(9)14(21)19-16(20,2)10-5-4-6-11(18)8-10/h4-8H,1-3H3/p+1
InChIKeyWKZDJKXOBDKASE-UHFFFAOYSA-O
MW366.21 g/mol
LogP2.67
Rot. Bonds1

About 6-bromo-3-(3-fluorophenyl)-3,4,8-trimethyl-2H-imidazo[1,5-a]pyridin-4-ium-1,5-dione

6-bromo-3-(3-fluorophenyl)-3,4,8-trimethyl-2H-imidazo[1,5-a]pyridin-4-ium-1,5-dione (PubChem CID 163911997) has the molecular formula C16H15BrFN2O2+ and a molecular weight of 366.21 g/mol. Its IUPAC name is 6-bromo-3-(3-fluorophenyl)-3,4,8-trimethyl-2H-imidazo[1,5-a]pyridin-4-ium-1,5-dione.

Molecular Properties

Compound Name6-bromo-3-(3-fluorophenyl)-3,4,8-trimethyl-2H-imidazo[1,5-a]pyridin-4-ium-1,5-dione
PubChem CID163911997
Molecular FormulaC16H15BrFN2O2+
Molecular Weight366.21 g/mol
Exact Mass365.03
IUPAC Name6-bromo-3-(3-fluorophenyl)-3,4,8-trimethyl-2H-imidazo[1,5-a]pyridin-4-ium-1,5-dione
SMILESCC1=C2C(=O)NC(C)(c3cccc(F)c3)[N+]2(C)C(=O)C(Br)=C1
InChIInChI=1S/C16H14BrFN2O2/c1-9-7-12(17)15(22)20(3)13(9)14(21)19-16(20,2)10-5-4-6-11(18)8-10/h4-8H,1-3H3/p+1
InChIKeyWKZDJKXOBDKASE-UHFFFAOYSA-O
XLogP2.67
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(3-fluorophenyl)-3,4,8-trimethyl-2H-imidazo[1,5-a]pyridin-4-ium-1,5-dione?
The IUPAC name of 6-bromo-3-(3-fluorophenyl)-3,4,8-trimethyl-2H-imidazo[1,5-a]pyridin-4-ium-1,5-dione (CID 163911997) is 6-bromo-3-(3-fluorophenyl)-3,4,8-trimethyl-2H-imidazo[1,5-a]pyridin-4-ium-1,5-dione.
What is the SMILES notation for 6-bromo-3-(3-fluorophenyl)-3,4,8-trimethyl-2H-imidazo[1,5-a]pyridin-4-ium-1,5-dione?
The canonical SMILES for 6-bromo-3-(3-fluorophenyl)-3,4,8-trimethyl-2H-imidazo[1,5-a]pyridin-4-ium-1,5-dione is CC1=C2C(=O)NC(C)(c3cccc(F)c3)[N+]2(C)C(=O)C(Br)=C1.
What is the InChIKey of 6-bromo-3-(3-fluorophenyl)-3,4,8-trimethyl-2H-imidazo[1,5-a]pyridin-4-ium-1,5-dione?
The InChIKey is WKZDJKXOBDKASE-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H14BrFN2O2/c1-9-7-12(17)15(22)20(3)13(9)14(21)19-16(20,2)10-5-4-6-11(18)8-10/h4-8H,1-3H3/p+1.
What are the key properties of 6-bromo-3-(3-fluorophenyl)-3,4,8-trimethyl-2H-imidazo[1,5-a]pyridin-4-ium-1,5-dione?
6-bromo-3-(3-fluorophenyl)-3,4,8-trimethyl-2H-imidazo[1,5-a]pyridin-4-ium-1,5-dione has a molecular weight of 366.21 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(3-fluorophenyl)-3,4,8-trimethyl-2H-imidazo[1,5-a]pyridin-4-ium-1,5-dione is sourced from PubChem (CID 163911997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).