2-hydroxy-5-methoxybenzo[de]isoquinoline-1,3-dione

C13H9NO4 — CID 708421

IUPAC2-hydroxy-5-methoxybenzo[de]isoquinoline-1,3-dione
SMILESCOc1cc2c3c(cccc3c1)C(=O)N(O)C2=O
InChIInChI=1S/C13H9NO4/c1-18-8-5-7-3-2-4-9-11(7)10(6-8)13(16)14(17)12(9)15/h2-6,17H,1H3
InChIKeyPELGTYIRGBFQRF-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.83
Rot. Bonds1

About 2-hydroxy-5-methoxybenzo[de]isoquinoline-1,3-dione

2-hydroxy-5-methoxybenzo[de]isoquinoline-1,3-dione (PubChem CID 708421) has the molecular formula C13H9NO4 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-hydroxy-5-methoxybenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-hydroxy-5-methoxybenzo[de]isoquinoline-1,3-dione
PubChem CID708421
Molecular FormulaC13H9NO4
Molecular Weight243.22 g/mol
Exact Mass243.05
IUPAC Name2-hydroxy-5-methoxybenzo[de]isoquinoline-1,3-dione
SMILESCOc1cc2c3c(cccc3c1)C(=O)N(O)C2=O
InChIInChI=1S/C13H9NO4/c1-18-8-5-7-3-2-4-9-11(7)10(6-8)13(16)14(17)12(9)15/h2-6,17H,1H3
InChIKeyPELGTYIRGBFQRF-UHFFFAOYSA-N
XLogP1.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-methoxybenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-hydroxy-5-methoxybenzo[de]isoquinoline-1,3-dione (CID 708421) is 2-hydroxy-5-methoxybenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-hydroxy-5-methoxybenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-hydroxy-5-methoxybenzo[de]isoquinoline-1,3-dione is COc1cc2c3c(cccc3c1)C(=O)N(O)C2=O.
What is the InChIKey of 2-hydroxy-5-methoxybenzo[de]isoquinoline-1,3-dione?
The InChIKey is PELGTYIRGBFQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO4/c1-18-8-5-7-3-2-4-9-11(7)10(6-8)13(16)14(17)12(9)15/h2-6,17H,1H3.
What are the key properties of 2-hydroxy-5-methoxybenzo[de]isoquinoline-1,3-dione?
2-hydroxy-5-methoxybenzo[de]isoquinoline-1,3-dione has a molecular weight of 243.22 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-methoxybenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 708421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).