2-(dimethylamino)-3H-benzo[e]benzimidazole-4,5-dione

C13H11N3O2 — CID 118210754

IUPAC2-(dimethylamino)-3H-benzo[e]benzimidazole-4,5-dione
SMILESCN(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C13H11N3O2/c1-16(2)13-14-9-7-5-3-4-6-8(7)11(17)12(18)10(9)15-13/h3-6H,1-2H3,(H,14,15)
InChIKeyVXRYJMGPVACVRS-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.52
Rot. Bonds1

About 2-(dimethylamino)-3H-benzo[e]benzimidazole-4,5-dione

2-(dimethylamino)-3H-benzo[e]benzimidazole-4,5-dione (PubChem CID 118210754) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-(dimethylamino)-3H-benzo[e]benzimidazole-4,5-dione.

Molecular Properties

Compound Name2-(dimethylamino)-3H-benzo[e]benzimidazole-4,5-dione
PubChem CID118210754
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name2-(dimethylamino)-3H-benzo[e]benzimidazole-4,5-dione
SMILESCN(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C13H11N3O2/c1-16(2)13-14-9-7-5-3-4-6-8(7)11(17)12(18)10(9)15-13/h3-6H,1-2H3,(H,14,15)
InChIKeyVXRYJMGPVACVRS-UHFFFAOYSA-N
XLogP1.52
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-3H-benzo[e]benzimidazole-4,5-dione?
The IUPAC name of 2-(dimethylamino)-3H-benzo[e]benzimidazole-4,5-dione (CID 118210754) is 2-(dimethylamino)-3H-benzo[e]benzimidazole-4,5-dione.
What is the SMILES notation for 2-(dimethylamino)-3H-benzo[e]benzimidazole-4,5-dione?
The canonical SMILES for 2-(dimethylamino)-3H-benzo[e]benzimidazole-4,5-dione is CN(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2.
What is the InChIKey of 2-(dimethylamino)-3H-benzo[e]benzimidazole-4,5-dione?
The InChIKey is VXRYJMGPVACVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-16(2)13-14-9-7-5-3-4-6-8(7)11(17)12(18)10(9)15-13/h3-6H,1-2H3,(H,14,15).
What are the key properties of 2-(dimethylamino)-3H-benzo[e]benzimidazole-4,5-dione?
2-(dimethylamino)-3H-benzo[e]benzimidazole-4,5-dione has a molecular weight of 241.25 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-3H-benzo[e]benzimidazole-4,5-dione is sourced from PubChem (CID 118210754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).