1,3-dioxobenzo[de]isoquinoline-6,7-dicarboxylic acid

C14H7NO6 — CID 3531088

IUPAC1,3-dioxobenzo[de]isoquinoline-6,7-dicarboxylic acid
SMILESO=C(O)c1ccc2c3c(ccc(C(=O)O)c13)C(=O)NC2=O
InChIInChI=1S/C14H7NO6/c16-11-5-1-3-7(13(18)19)10-8(14(20)21)4-2-6(9(5)10)12(17)15-11/h1-4H,(H,18,19)(H,20,21)(H,15,16,17)
InChIKeyNFOKRVXFAWSKMU-UHFFFAOYSA-N
MW285.21 g/mol
LogP1.12
Rot. Bonds2

About 1,3-dioxobenzo[de]isoquinoline-6,7-dicarboxylic acid

1,3-dioxobenzo[de]isoquinoline-6,7-dicarboxylic acid (PubChem CID 3531088) has the molecular formula C14H7NO6 and a molecular weight of 285.21 g/mol. Its IUPAC name is 1,3-dioxobenzo[de]isoquinoline-6,7-dicarboxylic acid.

Molecular Properties

Compound Name1,3-dioxobenzo[de]isoquinoline-6,7-dicarboxylic acid
PubChem CID3531088
Molecular FormulaC14H7NO6
Molecular Weight285.21 g/mol
Exact Mass285.03
IUPAC Name1,3-dioxobenzo[de]isoquinoline-6,7-dicarboxylic acid
SMILESO=C(O)c1ccc2c3c(ccc(C(=O)O)c13)C(=O)NC2=O
InChIInChI=1S/C14H7NO6/c16-11-5-1-3-7(13(18)19)10-8(14(20)21)4-2-6(9(5)10)12(17)15-11/h1-4H,(H,18,19)(H,20,21)(H,15,16,17)
InChIKeyNFOKRVXFAWSKMU-UHFFFAOYSA-N
XLogP1.12
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxobenzo[de]isoquinoline-6,7-dicarboxylic acid?
The IUPAC name of 1,3-dioxobenzo[de]isoquinoline-6,7-dicarboxylic acid (CID 3531088) is 1,3-dioxobenzo[de]isoquinoline-6,7-dicarboxylic acid.
What is the SMILES notation for 1,3-dioxobenzo[de]isoquinoline-6,7-dicarboxylic acid?
The canonical SMILES for 1,3-dioxobenzo[de]isoquinoline-6,7-dicarboxylic acid is O=C(O)c1ccc2c3c(ccc(C(=O)O)c13)C(=O)NC2=O.
What is the InChIKey of 1,3-dioxobenzo[de]isoquinoline-6,7-dicarboxylic acid?
The InChIKey is NFOKRVXFAWSKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7NO6/c16-11-5-1-3-7(13(18)19)10-8(14(20)21)4-2-6(9(5)10)12(17)15-11/h1-4H,(H,18,19)(H,20,21)(H,15,16,17).
What are the key properties of 1,3-dioxobenzo[de]isoquinoline-6,7-dicarboxylic acid?
1,3-dioxobenzo[de]isoquinoline-6,7-dicarboxylic acid has a molecular weight of 285.21 g/mol, XLogP of 1.12, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxobenzo[de]isoquinoline-6,7-dicarboxylic acid is sourced from PubChem (CID 3531088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).