1,2,3-trimethylbenzo[f]benzimidazol-3-ium-4,9-dione

C14H13N2O2+ — CID 20725736

IUPAC1,2,3-trimethylbenzo[f]benzimidazol-3-ium-4,9-dione
SMILESCc1n(C)c2c([n+]1C)C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H13N2O2/c1-8-15(2)11-12(16(8)3)14(18)10-7-5-4-6-9(10)13(11)17/h4-7H,1-3H3/q+1
InChIKeyBYEZKMXJCMCQQT-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.93
Rot. Bonds

About 1,2,3-trimethylbenzo[f]benzimidazol-3-ium-4,9-dione

1,2,3-trimethylbenzo[f]benzimidazol-3-ium-4,9-dione (PubChem CID 20725736) has the molecular formula C14H13N2O2+ and a molecular weight of 241.27 g/mol. Its IUPAC name is 1,2,3-trimethylbenzo[f]benzimidazol-3-ium-4,9-dione.

Molecular Properties

Compound Name1,2,3-trimethylbenzo[f]benzimidazol-3-ium-4,9-dione
PubChem CID20725736
Molecular FormulaC14H13N2O2+
Molecular Weight241.27 g/mol
Exact Mass241.10
IUPAC Name1,2,3-trimethylbenzo[f]benzimidazol-3-ium-4,9-dione
SMILESCc1n(C)c2c([n+]1C)C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H13N2O2/c1-8-15(2)11-12(16(8)3)14(18)10-7-5-4-6-9(10)13(11)17/h4-7H,1-3H3/q+1
InChIKeyBYEZKMXJCMCQQT-UHFFFAOYSA-N
XLogP0.93
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,2,3-trimethylbenzo[f]benzimidazol-3-ium-4,9-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sepantronium
CID 10126189
Naphth(2',3':4,5)imidazo(1,2-a)pyridine-6,11-dione
CID 1530613
2-(3-aminopiperidin-1-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}-1H,4H,9H-naphtho[2,3-d]imidazole-4,9-dione
CID 23646514
3-Butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide
CID 155514000
2-Methyl-1,3-di(propan-2-yl)benzo[f]benzimidazol-3-ium-4,9-dione bromide
CID 155531698
2-Methyl-1-propan-2-yl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide
CID 155568874
1h-Naphtho[2,3-d]imidazole-4,9-dione
CID 225436
1-Ethyl-2-methyl-1H-naphtho[2,3-d]imidazole-4,9-dione
CID 4082365
2-(Chloromethyl)-1,3-dimethylbenzo[f]benzimidazol-3-ium-4,9-dione
CID 9995582
2-(1H-imidazol-2-yl)-1H-benzo[f]benzimidazole-4,9-dione
CID 145991557
Antibacterial agent 62
CID 163198546
2,3-Dimethyl-1-phenylbenzo[f]benzimidazol-3-ium-4,9-dione
CID 422099

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethylbenzo[f]benzimidazol-3-ium-4,9-dione?
The IUPAC name of 1,2,3-trimethylbenzo[f]benzimidazol-3-ium-4,9-dione (CID 20725736) is 1,2,3-trimethylbenzo[f]benzimidazol-3-ium-4,9-dione.
What is the SMILES notation for 1,2,3-trimethylbenzo[f]benzimidazol-3-ium-4,9-dione?
The canonical SMILES for 1,2,3-trimethylbenzo[f]benzimidazol-3-ium-4,9-dione is Cc1n(C)c2c([n+]1C)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1,2,3-trimethylbenzo[f]benzimidazol-3-ium-4,9-dione?
The InChIKey is BYEZKMXJCMCQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N2O2/c1-8-15(2)11-12(16(8)3)14(18)10-7-5-4-6-9(10)13(11)17/h4-7H,1-3H3/q+1.
What are the key properties of 1,2,3-trimethylbenzo[f]benzimidazol-3-ium-4,9-dione?
1,2,3-trimethylbenzo[f]benzimidazol-3-ium-4,9-dione has a molecular weight of 241.27 g/mol, XLogP of 0.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethylbenzo[f]benzimidazol-3-ium-4,9-dione is sourced from PubChem (CID 20725736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).