8-hydroxy-1,2,3,4-tetrahydrobenzo[j]phenanthridine-7,12-dione

C17H13NO3 — CID 44587978

IUPAC8-hydroxy-1,2,3,4-tetrahydrobenzo[j]phenanthridine-7,12-dione
SMILESO=C1c2cnc3c(c2C(=O)c2cccc(O)c21)CCCC3
InChIInChI=1S/C17H13NO3/c19-13-7-3-5-10-15(13)17(21)11-8-18-12-6-2-1-4-9(12)14(11)16(10)20/h3,5,7-8,19H,1-2,4,6H2
InChIKeyUWNCBDMJSNIBOU-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.44
Rot. Bonds

About 8-hydroxy-1,2,3,4-tetrahydrobenzo[j]phenanthridine-7,12-dione

8-hydroxy-1,2,3,4-tetrahydrobenzo[j]phenanthridine-7,12-dione (PubChem CID 44587978) has the molecular formula C17H13NO3 and a molecular weight of 279.29 g/mol. Its IUPAC name is 8-hydroxy-1,2,3,4-tetrahydrobenzo[j]phenanthridine-7,12-dione.

Molecular Properties

Compound Name8-hydroxy-1,2,3,4-tetrahydrobenzo[j]phenanthridine-7,12-dione
PubChem CID44587978
Molecular FormulaC17H13NO3
Molecular Weight279.29 g/mol
Exact Mass279.09
IUPAC Name8-hydroxy-1,2,3,4-tetrahydrobenzo[j]phenanthridine-7,12-dione
SMILESO=C1c2cnc3c(c2C(=O)c2cccc(O)c21)CCCC3
InChIInChI=1S/C17H13NO3/c19-13-7-3-5-10-15(13)17(21)11-8-18-12-6-2-1-4-9(12)14(11)16(10)20/h3,5,7-8,19H,1-2,4,6H2
InChIKeyUWNCBDMJSNIBOU-UHFFFAOYSA-N
XLogP2.44
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-1,2,3,4-tetrahydrobenzo[j]phenanthridine-7,12-dione?
The IUPAC name of 8-hydroxy-1,2,3,4-tetrahydrobenzo[j]phenanthridine-7,12-dione (CID 44587978) is 8-hydroxy-1,2,3,4-tetrahydrobenzo[j]phenanthridine-7,12-dione.
What is the SMILES notation for 8-hydroxy-1,2,3,4-tetrahydrobenzo[j]phenanthridine-7,12-dione?
The canonical SMILES for 8-hydroxy-1,2,3,4-tetrahydrobenzo[j]phenanthridine-7,12-dione is O=C1c2cnc3c(c2C(=O)c2cccc(O)c21)CCCC3.
What is the InChIKey of 8-hydroxy-1,2,3,4-tetrahydrobenzo[j]phenanthridine-7,12-dione?
The InChIKey is UWNCBDMJSNIBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c19-13-7-3-5-10-15(13)17(21)11-8-18-12-6-2-1-4-9(12)14(11)16(10)20/h3,5,7-8,19H,1-2,4,6H2.
What are the key properties of 8-hydroxy-1,2,3,4-tetrahydrobenzo[j]phenanthridine-7,12-dione?
8-hydroxy-1,2,3,4-tetrahydrobenzo[j]phenanthridine-7,12-dione has a molecular weight of 279.29 g/mol, XLogP of 2.44, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-1,2,3,4-tetrahydrobenzo[j]phenanthridine-7,12-dione is sourced from PubChem (CID 44587978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).