8-hydroxy-3,4-dihydro-2H-benzo[j]phenanthridine-1,7,12-trione

C17H11NO4 — CID 44587979

IUPAC8-hydroxy-3,4-dihydro-2H-benzo[j]phenanthridine-1,7,12-trione
SMILESO=C1c2cnc3c(c2C(=O)c2cccc(O)c21)C(=O)CCC3
InChIInChI=1S/C17H11NO4/c19-11-5-1-3-8-13(11)17(22)9-7-18-10-4-2-6-12(20)15(10)14(9)16(8)21/h1,3,5,7,19H,2,4,6H2
InChIKeyBNKISVQAQFKASF-UHFFFAOYSA-N
MW293.28 g/mol
LogP2.08
Rot. Bonds

About 8-hydroxy-3,4-dihydro-2H-benzo[j]phenanthridine-1,7,12-trione

8-hydroxy-3,4-dihydro-2H-benzo[j]phenanthridine-1,7,12-trione (PubChem CID 44587979) has the molecular formula C17H11NO4 and a molecular weight of 293.28 g/mol. Its IUPAC name is 8-hydroxy-3,4-dihydro-2H-benzo[j]phenanthridine-1,7,12-trione.

Molecular Properties

Compound Name8-hydroxy-3,4-dihydro-2H-benzo[j]phenanthridine-1,7,12-trione
PubChem CID44587979
Molecular FormulaC17H11NO4
Molecular Weight293.28 g/mol
Exact Mass293.07
IUPAC Name8-hydroxy-3,4-dihydro-2H-benzo[j]phenanthridine-1,7,12-trione
SMILESO=C1c2cnc3c(c2C(=O)c2cccc(O)c21)C(=O)CCC3
InChIInChI=1S/C17H11NO4/c19-11-5-1-3-8-13(11)17(22)9-7-18-10-4-2-6-12(20)15(10)14(9)16(8)21/h1,3,5,7,19H,2,4,6H2
InChIKeyBNKISVQAQFKASF-UHFFFAOYSA-N
XLogP2.08
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-3,4-dihydro-2H-benzo[j]phenanthridine-1,7,12-trione?
The IUPAC name of 8-hydroxy-3,4-dihydro-2H-benzo[j]phenanthridine-1,7,12-trione (CID 44587979) is 8-hydroxy-3,4-dihydro-2H-benzo[j]phenanthridine-1,7,12-trione.
What is the SMILES notation for 8-hydroxy-3,4-dihydro-2H-benzo[j]phenanthridine-1,7,12-trione?
The canonical SMILES for 8-hydroxy-3,4-dihydro-2H-benzo[j]phenanthridine-1,7,12-trione is O=C1c2cnc3c(c2C(=O)c2cccc(O)c21)C(=O)CCC3.
What is the InChIKey of 8-hydroxy-3,4-dihydro-2H-benzo[j]phenanthridine-1,7,12-trione?
The InChIKey is BNKISVQAQFKASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO4/c19-11-5-1-3-8-13(11)17(22)9-7-18-10-4-2-6-12(20)15(10)14(9)16(8)21/h1,3,5,7,19H,2,4,6H2.
What are the key properties of 8-hydroxy-3,4-dihydro-2H-benzo[j]phenanthridine-1,7,12-trione?
8-hydroxy-3,4-dihydro-2H-benzo[j]phenanthridine-1,7,12-trione has a molecular weight of 293.28 g/mol, XLogP of 2.08, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-3,4-dihydro-2H-benzo[j]phenanthridine-1,7,12-trione is sourced from PubChem (CID 44587979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).