[(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate

C15H15N3O4 — CID 70682646

IUPAC[(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate
SMILESCC(=O)O[C@H]1CCn2c1nc1c2C(=O)C(C)=C(N2CC2)C1=O
InChIInChI=1S/C15H15N3O4/c1-7-11(17-5-6-17)14(21)10-12(13(7)20)18-4-3-9(15(18)16-10)22-8(2)19/h9H,3-6H2,1-2H3/t9-/m0/s1
InChIKeyFFUXDQVPXSUWDA-VIFPVBQESA-N
MW301.30 g/mol
LogP0.86
Rot. Bonds2

About [(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate

[(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate (PubChem CID 70682646) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is [(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate
PubChem CID70682646
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name[(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate
SMILESCC(=O)O[C@H]1CCn2c1nc1c2C(=O)C(C)=C(N2CC2)C1=O
InChIInChI=1S/C15H15N3O4/c1-7-11(17-5-6-17)14(21)10-12(13(7)20)18-4-3-9(15(18)16-10)22-8(2)19/h9H,3-6H2,1-2H3/t9-/m0/s1
InChIKeyFFUXDQVPXSUWDA-VIFPVBQESA-N
XLogP0.86
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate?
The IUPAC name of [(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate (CID 70682646) is [(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate.
What is the SMILES notation for [(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate?
The canonical SMILES for [(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate is CC(=O)O[C@H]1CCn2c1nc1c2C(=O)C(C)=C(N2CC2)C1=O.
What is the InChIKey of [(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate?
The InChIKey is FFUXDQVPXSUWDA-VIFPVBQESA-N. The full InChI is InChI=1S/C15H15N3O4/c1-7-11(17-5-6-17)14(21)10-12(13(7)20)18-4-3-9(15(18)16-10)22-8(2)19/h9H,3-6H2,1-2H3/t9-/m0/s1.
What are the key properties of [(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate?
[(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate has a molecular weight of 301.30 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate is sourced from PubChem (CID 70682646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).