6,7-dioxopyrrolo[1,2-b]isoquinoline-3-carboxylic acid

C13H7NO4 — CID 146682674

IUPAC6,7-dioxopyrrolo[1,2-b]isoquinoline-3-carboxylic acid
SMILESO=C1C=Cc2cc3ccc(C(=O)O)n3cc2C1=O
InChIInChI=1S/C13H7NO4/c15-11-4-1-7-5-8-2-3-10(13(17)18)14(8)6-9(7)12(11)16/h1-6H,(H,17,18)
InChIKeyQEGMHBAVHYBAMB-UHFFFAOYSA-N
MW241.20 g/mol
LogP1.42
Rot. Bonds1

About 6,7-dioxopyrrolo[1,2-b]isoquinoline-3-carboxylic acid

6,7-dioxopyrrolo[1,2-b]isoquinoline-3-carboxylic acid (PubChem CID 146682674) has the molecular formula C13H7NO4 and a molecular weight of 241.20 g/mol. Its IUPAC name is 6,7-dioxopyrrolo[1,2-b]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6,7-dioxopyrrolo[1,2-b]isoquinoline-3-carboxylic acid
PubChem CID146682674
Molecular FormulaC13H7NO4
Molecular Weight241.20 g/mol
Exact Mass241.04
IUPAC Name6,7-dioxopyrrolo[1,2-b]isoquinoline-3-carboxylic acid
SMILESO=C1C=Cc2cc3ccc(C(=O)O)n3cc2C1=O
InChIInChI=1S/C13H7NO4/c15-11-4-1-7-5-8-2-3-10(13(17)18)14(8)6-9(7)12(11)16/h1-6H,(H,17,18)
InChIKeyQEGMHBAVHYBAMB-UHFFFAOYSA-N
XLogP1.42
TPSA75.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 51.42
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 6,7-dioxopyrrolo[1,2-b]isoquinoline-3-carboxylic acid?
The IUPAC name of 6,7-dioxopyrrolo[1,2-b]isoquinoline-3-carboxylic acid (CID 146682674) is 6,7-dioxopyrrolo[1,2-b]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 6,7-dioxopyrrolo[1,2-b]isoquinoline-3-carboxylic acid?
The canonical SMILES for 6,7-dioxopyrrolo[1,2-b]isoquinoline-3-carboxylic acid is O=C1C=Cc2cc3ccc(C(=O)O)n3cc2C1=O.
What is the InChIKey of 6,7-dioxopyrrolo[1,2-b]isoquinoline-3-carboxylic acid?
The InChIKey is QEGMHBAVHYBAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7NO4/c15-11-4-1-7-5-8-2-3-10(13(17)18)14(8)6-9(7)12(11)16/h1-6H,(H,17,18).
What are the key properties of 6,7-dioxopyrrolo[1,2-b]isoquinoline-3-carboxylic acid?
6,7-dioxopyrrolo[1,2-b]isoquinoline-3-carboxylic acid has a molecular weight of 241.20 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dioxopyrrolo[1,2-b]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 146682674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).