8-hydroxy-3,3,6-trimethyl-2,4-dihydrobenzo[j]phenanthridine-1,7,12-trione

C20H17NO4 — CID 44588092

IUPAC8-hydroxy-3,3,6-trimethyl-2,4-dihydrobenzo[j]phenanthridine-1,7,12-trione
SMILESCc1nc2c(c3c1C(=O)c1c(O)cccc1C3=O)C(=O)CC(C)(C)C2
InChIInChI=1S/C20H17NO4/c1-9-14-17(16-11(21-9)7-20(2,3)8-13(16)23)18(24)10-5-4-6-12(22)15(10)19(14)25/h4-6,22H,7-8H2,1-3H3
InChIKeyDPPHTZVOSLOGOI-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.03
Rot. Bonds

About 8-hydroxy-3,3,6-trimethyl-2,4-dihydrobenzo[j]phenanthridine-1,7,12-trione

8-hydroxy-3,3,6-trimethyl-2,4-dihydrobenzo[j]phenanthridine-1,7,12-trione (PubChem CID 44588092) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 8-hydroxy-3,3,6-trimethyl-2,4-dihydrobenzo[j]phenanthridine-1,7,12-trione.

Molecular Properties

Compound Name8-hydroxy-3,3,6-trimethyl-2,4-dihydrobenzo[j]phenanthridine-1,7,12-trione
PubChem CID44588092
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name8-hydroxy-3,3,6-trimethyl-2,4-dihydrobenzo[j]phenanthridine-1,7,12-trione
SMILESCc1nc2c(c3c1C(=O)c1c(O)cccc1C3=O)C(=O)CC(C)(C)C2
InChIInChI=1S/C20H17NO4/c1-9-14-17(16-11(21-9)7-20(2,3)8-13(16)23)18(24)10-5-4-6-12(22)15(10)19(14)25/h4-6,22H,7-8H2,1-3H3
InChIKeyDPPHTZVOSLOGOI-UHFFFAOYSA-N
XLogP3.03
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.03
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-3,3,6-trimethyl-2,4-dihydrobenzo[j]phenanthridine-1,7,12-trione?
The IUPAC name of 8-hydroxy-3,3,6-trimethyl-2,4-dihydrobenzo[j]phenanthridine-1,7,12-trione (CID 44588092) is 8-hydroxy-3,3,6-trimethyl-2,4-dihydrobenzo[j]phenanthridine-1,7,12-trione.
What is the SMILES notation for 8-hydroxy-3,3,6-trimethyl-2,4-dihydrobenzo[j]phenanthridine-1,7,12-trione?
The canonical SMILES for 8-hydroxy-3,3,6-trimethyl-2,4-dihydrobenzo[j]phenanthridine-1,7,12-trione is Cc1nc2c(c3c1C(=O)c1c(O)cccc1C3=O)C(=O)CC(C)(C)C2.
What is the InChIKey of 8-hydroxy-3,3,6-trimethyl-2,4-dihydrobenzo[j]phenanthridine-1,7,12-trione?
The InChIKey is DPPHTZVOSLOGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c1-9-14-17(16-11(21-9)7-20(2,3)8-13(16)23)18(24)10-5-4-6-12(22)15(10)19(14)25/h4-6,22H,7-8H2,1-3H3.
What are the key properties of 8-hydroxy-3,3,6-trimethyl-2,4-dihydrobenzo[j]phenanthridine-1,7,12-trione?
8-hydroxy-3,3,6-trimethyl-2,4-dihydrobenzo[j]phenanthridine-1,7,12-trione has a molecular weight of 335.36 g/mol, XLogP of 3.03, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-3,3,6-trimethyl-2,4-dihydrobenzo[j]phenanthridine-1,7,12-trione is sourced from PubChem (CID 44588092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).