4,6-dihydroxy-5-phenylbenzo[de]isoquinoline-1,3-dione

C18H11NO4 — CID 91824339

IUPAC4,6-dihydroxy-5-phenylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1NC(=O)c2c(O)c(-c3ccccc3)c(O)c3cccc1c23
InChIInChI=1S/C18H11NO4/c20-15-10-7-4-8-11-13(10)14(18(23)19-17(11)22)16(21)12(15)9-5-2-1-3-6-9/h1-8,20-21H,(H,19,22,23)
InChIKeyJKRWEUNINHVXFZ-UHFFFAOYSA-N
MW305.29 g/mol
LogP2.80
Rot. Bonds1

About 4,6-dihydroxy-5-phenylbenzo[de]isoquinoline-1,3-dione

4,6-dihydroxy-5-phenylbenzo[de]isoquinoline-1,3-dione (PubChem CID 91824339) has the molecular formula C18H11NO4 and a molecular weight of 305.29 g/mol. Its IUPAC name is 4,6-dihydroxy-5-phenylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name4,6-dihydroxy-5-phenylbenzo[de]isoquinoline-1,3-dione
PubChem CID91824339
Molecular FormulaC18H11NO4
Molecular Weight305.29 g/mol
Exact Mass305.07
IUPAC Name4,6-dihydroxy-5-phenylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1NC(=O)c2c(O)c(-c3ccccc3)c(O)c3cccc1c23
InChIInChI=1S/C18H11NO4/c20-15-10-7-4-8-11-13(10)14(18(23)19-17(11)22)16(21)12(15)9-5-2-1-3-6-9/h1-8,20-21H,(H,19,22,23)
InChIKeyJKRWEUNINHVXFZ-UHFFFAOYSA-N
XLogP2.80
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 52.80
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 4,6-dihydroxy-5-phenylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 4,6-dihydroxy-5-phenylbenzo[de]isoquinoline-1,3-dione (CID 91824339) is 4,6-dihydroxy-5-phenylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 4,6-dihydroxy-5-phenylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 4,6-dihydroxy-5-phenylbenzo[de]isoquinoline-1,3-dione is O=C1NC(=O)c2c(O)c(-c3ccccc3)c(O)c3cccc1c23.
What is the InChIKey of 4,6-dihydroxy-5-phenylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is JKRWEUNINHVXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO4/c20-15-10-7-4-8-11-13(10)14(18(23)19-17(11)22)16(21)12(15)9-5-2-1-3-6-9/h1-8,20-21H,(H,19,22,23).
What are the key properties of 4,6-dihydroxy-5-phenylbenzo[de]isoquinoline-1,3-dione?
4,6-dihydroxy-5-phenylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 305.29 g/mol, XLogP of 2.80, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydroxy-5-phenylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 91824339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).