2-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione

C15H13N3O2 — CID 118218477

IUPAC2-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione
SMILESO=C1C(=O)c2[nH]c(N3CCCC3)nc2-c2ccccc21
InChIInChI=1S/C15H13N3O2/c19-13-10-6-2-1-5-9(10)11-12(14(13)20)17-15(16-11)18-7-3-4-8-18/h1-2,5-6H,3-4,7-8H2,(H,16,17)
InChIKeyPSGDUDSAVKAMQF-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.06
Rot. Bonds1

About 2-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione

2-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione (PubChem CID 118218477) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione.

Molecular Properties

Compound Name2-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione
PubChem CID118218477
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name2-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione
SMILESO=C1C(=O)c2[nH]c(N3CCCC3)nc2-c2ccccc21
InChIInChI=1S/C15H13N3O2/c19-13-10-6-2-1-5-9(10)11-12(14(13)20)17-15(16-11)18-7-3-4-8-18/h1-2,5-6H,3-4,7-8H2,(H,16,17)
InChIKeyPSGDUDSAVKAMQF-UHFFFAOYSA-N
XLogP2.06
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.06
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-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione?
The IUPAC name of 2-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione (CID 118218477) is 2-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione.
What is the SMILES notation for 2-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione?
The canonical SMILES for 2-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione is O=C1C(=O)c2[nH]c(N3CCCC3)nc2-c2ccccc21.
What is the InChIKey of 2-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione?
The InChIKey is PSGDUDSAVKAMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c19-13-10-6-2-1-5-9(10)11-12(14(13)20)17-15(16-11)18-7-3-4-8-18/h1-2,5-6H,3-4,7-8H2,(H,16,17).
What are the key properties of 2-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione?
2-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione has a molecular weight of 267.29 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione is sourced from PubChem (CID 118218477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).