4,6-dihydroxy-5-methyl-2-phenylbenzo[de]isoquinoline-1,3-dione

C19H13NO4 — CID 5409731

IUPAC4,6-dihydroxy-5-methyl-2-phenylbenzo[de]isoquinoline-1,3-dione
SMILESCc1c(O)c2c3c(cccc3c1O)C(=O)N(c1ccccc1)C2=O
InChIInChI=1S/C19H13NO4/c1-10-16(21)12-8-5-9-13-14(12)15(17(10)22)19(24)20(18(13)23)11-6-3-2-4-7-11/h2-9,21-22H,1H3
InChIKeyFHUPLYMVBIGOOJ-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.36
Rot. Bonds1

About 4,6-dihydroxy-5-methyl-2-phenylbenzo[de]isoquinoline-1,3-dione

4,6-dihydroxy-5-methyl-2-phenylbenzo[de]isoquinoline-1,3-dione (PubChem CID 5409731) has the molecular formula C19H13NO4 and a molecular weight of 319.32 g/mol. Its IUPAC name is 4,6-dihydroxy-5-methyl-2-phenylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name4,6-dihydroxy-5-methyl-2-phenylbenzo[de]isoquinoline-1,3-dione
PubChem CID5409731
Molecular FormulaC19H13NO4
Molecular Weight319.32 g/mol
Exact Mass319.08
IUPAC Name4,6-dihydroxy-5-methyl-2-phenylbenzo[de]isoquinoline-1,3-dione
SMILESCc1c(O)c2c3c(cccc3c1O)C(=O)N(c1ccccc1)C2=O
InChIInChI=1S/C19H13NO4/c1-10-16(21)12-8-5-9-13-14(12)15(17(10)22)19(24)20(18(13)23)11-6-3-2-4-7-11/h2-9,21-22H,1H3
InChIKeyFHUPLYMVBIGOOJ-UHFFFAOYSA-N
XLogP3.36
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.36
H-Bond Donors ≤ 52
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-methyl-2-phenylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 4,6-dihydroxy-5-methyl-2-phenylbenzo[de]isoquinoline-1,3-dione (CID 5409731) is 4,6-dihydroxy-5-methyl-2-phenylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 4,6-dihydroxy-5-methyl-2-phenylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 4,6-dihydroxy-5-methyl-2-phenylbenzo[de]isoquinoline-1,3-dione is Cc1c(O)c2c3c(cccc3c1O)C(=O)N(c1ccccc1)C2=O.
What is the InChIKey of 4,6-dihydroxy-5-methyl-2-phenylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is FHUPLYMVBIGOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO4/c1-10-16(21)12-8-5-9-13-14(12)15(17(10)22)19(24)20(18(13)23)11-6-3-2-4-7-11/h2-9,21-22H,1H3.
What are the key properties of 4,6-dihydroxy-5-methyl-2-phenylbenzo[de]isoquinoline-1,3-dione?
4,6-dihydroxy-5-methyl-2-phenylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 319.32 g/mol, XLogP of 3.36, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydroxy-5-methyl-2-phenylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 5409731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).