2-(7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl)acetic acid

C13H12N2O4 — CID 19794626

IUPAC2-(7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl)acetic acid
SMILESCC1=CC(=O)c2nc3n(c2C1=O)CCC3CC(=O)O
InChIInChI=1S/C13H12N2O4/c1-6-4-8(16)10-11(12(6)19)15-3-2-7(5-9(17)18)13(15)14-10/h4,7H,2-3,5H2,1H3,(H,17,18)
InChIKeyNPGGQFTUWBDQEY-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.17
Rot. Bonds2

About 2-(7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl)acetic acid

2-(7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl)acetic acid (PubChem CID 19794626) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-(7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl)acetic acid
PubChem CID19794626
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name2-(7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl)acetic acid
SMILESCC1=CC(=O)c2nc3n(c2C1=O)CCC3CC(=O)O
InChIInChI=1S/C13H12N2O4/c1-6-4-8(16)10-11(12(6)19)15-3-2-7(5-9(17)18)13(15)14-10/h4,7H,2-3,5H2,1H3,(H,17,18)
InChIKeyNPGGQFTUWBDQEY-UHFFFAOYSA-N
XLogP1.17
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl)acetic acid?
The IUPAC name of 2-(7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl)acetic acid (CID 19794626) is 2-(7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl)acetic acid.
What is the SMILES notation for 2-(7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl)acetic acid?
The canonical SMILES for 2-(7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl)acetic acid is CC1=CC(=O)c2nc3n(c2C1=O)CCC3CC(=O)O.
What is the InChIKey of 2-(7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl)acetic acid?
The InChIKey is NPGGQFTUWBDQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-6-4-8(16)10-11(12(6)19)15-3-2-7(5-9(17)18)13(15)14-10/h4,7H,2-3,5H2,1H3,(H,17,18).
What are the key properties of 2-(7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl)acetic acid?
2-(7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl)acetic acid has a molecular weight of 260.25 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl)acetic acid is sourced from PubChem (CID 19794626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).