6-(aziridin-1-yl)-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-5,8-dione

C13H13N3O2 — CID 15661173

IUPAC6-(aziridin-1-yl)-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-5,8-dione
SMILESCC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CCC3
InChIInChI=1S/C13H13N3O2/c1-7-10(15-5-6-15)13(18)9-11(12(7)17)16-4-2-3-8(16)14-9/h2-6H2,1H3
InChIKeyJMPIKAIHZHQTPW-UHFFFAOYSA-N
MW243.27 g/mol
LogP0.80
Rot. Bonds1

About 6-(aziridin-1-yl)-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-5,8-dione

6-(aziridin-1-yl)-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-5,8-dione (PubChem CID 15661173) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 6-(aziridin-1-yl)-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-5,8-dione.

Molecular Properties

Compound Name6-(aziridin-1-yl)-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-5,8-dione
PubChem CID15661173
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name6-(aziridin-1-yl)-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-5,8-dione
SMILESCC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CCC3
InChIInChI=1S/C13H13N3O2/c1-7-10(15-5-6-15)13(18)9-11(12(7)17)16-4-2-3-8(16)14-9/h2-6H2,1H3
InChIKeyJMPIKAIHZHQTPW-UHFFFAOYSA-N
XLogP0.80
TPSA54.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(aziridin-1-yl)-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-5,8-dione?
The IUPAC name of 6-(aziridin-1-yl)-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-5,8-dione (CID 15661173) is 6-(aziridin-1-yl)-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-5,8-dione.
What is the SMILES notation for 6-(aziridin-1-yl)-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-5,8-dione?
The canonical SMILES for 6-(aziridin-1-yl)-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-5,8-dione is CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CCC3.
What is the InChIKey of 6-(aziridin-1-yl)-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-5,8-dione?
The InChIKey is JMPIKAIHZHQTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-7-10(15-5-6-15)13(18)9-11(12(7)17)16-4-2-3-8(16)14-9/h2-6H2,1H3.
What are the key properties of 6-(aziridin-1-yl)-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-5,8-dione?
6-(aziridin-1-yl)-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-5,8-dione has a molecular weight of 243.27 g/mol, XLogP of 0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aziridin-1-yl)-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-5,8-dione is sourced from PubChem (CID 15661173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).