3-methyl-1-phenacylbenzo[f]benzimidazol-3-ium-4,9-dione

C20H15N2O3+ — CID 164624569

IUPAC3-methyl-1-phenacylbenzo[f]benzimidazol-3-ium-4,9-dione
SMILESC[n+]1cn(CC(=O)c2ccccc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H15N2O3/c1-21-12-22(11-16(23)13-7-3-2-4-8-13)18-17(21)19(24)14-9-5-6-10-15(14)20(18)25/h2-10,12H,11H2,1H3/q+1
InChIKeyIBAAEHBQQOAQNA-UHFFFAOYSA-N
MW331.35 g/mol
LogP1.97
Rot. Bonds3

About 3-methyl-1-phenacylbenzo[f]benzimidazol-3-ium-4,9-dione

3-methyl-1-phenacylbenzo[f]benzimidazol-3-ium-4,9-dione (PubChem CID 164624569) has the molecular formula C20H15N2O3+ and a molecular weight of 331.35 g/mol. Its IUPAC name is 3-methyl-1-phenacylbenzo[f]benzimidazol-3-ium-4,9-dione.

Molecular Properties

Compound Name3-methyl-1-phenacylbenzo[f]benzimidazol-3-ium-4,9-dione
PubChem CID164624569
Molecular FormulaC20H15N2O3+
Molecular Weight331.35 g/mol
Exact Mass331.11
IUPAC Name3-methyl-1-phenacylbenzo[f]benzimidazol-3-ium-4,9-dione
SMILESC[n+]1cn(CC(=O)c2ccccc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H15N2O3/c1-21-12-22(11-16(23)13-7-3-2-4-8-13)18-17(21)19(24)14-9-5-6-10-15(14)20(18)25/h2-10,12H,11H2,1H3/q+1
InChIKeyIBAAEHBQQOAQNA-UHFFFAOYSA-N
XLogP1.97
TPSA60.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenacylbenzo[f]benzimidazol-3-ium-4,9-dione?
The IUPAC name of 3-methyl-1-phenacylbenzo[f]benzimidazol-3-ium-4,9-dione (CID 164624569) is 3-methyl-1-phenacylbenzo[f]benzimidazol-3-ium-4,9-dione.
What is the SMILES notation for 3-methyl-1-phenacylbenzo[f]benzimidazol-3-ium-4,9-dione?
The canonical SMILES for 3-methyl-1-phenacylbenzo[f]benzimidazol-3-ium-4,9-dione is C[n+]1cn(CC(=O)c2ccccc2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-methyl-1-phenacylbenzo[f]benzimidazol-3-ium-4,9-dione?
The InChIKey is IBAAEHBQQOAQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N2O3/c1-21-12-22(11-16(23)13-7-3-2-4-8-13)18-17(21)19(24)14-9-5-6-10-15(14)20(18)25/h2-10,12H,11H2,1H3/q+1.
What are the key properties of 3-methyl-1-phenacylbenzo[f]benzimidazol-3-ium-4,9-dione?
3-methyl-1-phenacylbenzo[f]benzimidazol-3-ium-4,9-dione has a molecular weight of 331.35 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenacylbenzo[f]benzimidazol-3-ium-4,9-dione is sourced from PubChem (CID 164624569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).