(6-amino-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl) acetate

C12H11N3O4 — CID 10611414

IUPAC(6-amino-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl) acetate
SMILESCC(=O)OC1CCn2c1nc1c2C(=O)C=C(N)C1=O
InChIInChI=1S/C12H11N3O4/c1-5(16)19-8-2-3-15-10-7(17)4-6(13)11(18)9(10)14-12(8)15/h4,8H,2-3,13H2,1H3
InChIKeyODBRLUADIJDALZ-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.11
Rot. Bonds1

About (6-amino-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl) acetate

(6-amino-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl) acetate (PubChem CID 10611414) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is (6-amino-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl) acetate.

Molecular Properties

Compound Name(6-amino-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl) acetate
PubChem CID10611414
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name(6-amino-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl) acetate
SMILESCC(=O)OC1CCn2c1nc1c2C(=O)C=C(N)C1=O
InChIInChI=1S/C12H11N3O4/c1-5(16)19-8-2-3-15-10-7(17)4-6(13)11(18)9(10)14-12(8)15/h4,8H,2-3,13H2,1H3
InChIKeyODBRLUADIJDALZ-UHFFFAOYSA-N
XLogP0.11
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-amino-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl) acetate?
The IUPAC name of (6-amino-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl) acetate (CID 10611414) is (6-amino-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl) acetate.
What is the SMILES notation for (6-amino-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl) acetate?
The canonical SMILES for (6-amino-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl) acetate is CC(=O)OC1CCn2c1nc1c2C(=O)C=C(N)C1=O.
What is the InChIKey of (6-amino-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl) acetate?
The InChIKey is ODBRLUADIJDALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-5(16)19-8-2-3-15-10-7(17)4-6(13)11(18)9(10)14-12(8)15/h4,8H,2-3,13H2,1H3.
What are the key properties of (6-amino-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl) acetate?
(6-amino-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl) acetate has a molecular weight of 261.24 g/mol, XLogP of 0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl) acetate is sourced from PubChem (CID 10611414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).