2,3,7,8-tetrahydroxy-5H-phenanthridin-6-one

C13H9NO5 — CID 5328652

IUPAC2,3,7,8-tetrahydroxy-5H-phenanthridin-6-one
SMILESO=c1[nH]c2cc(O)c(O)cc2c2ccc(O)c(O)c12
InChIInChI=1S/C13H9NO5/c15-8-2-1-5-6-3-9(16)10(17)4-7(6)14-13(19)11(5)12(8)18/h1-4,15-18H,(H,14,19)
InChIKeyZXJHTYLAPAVWGS-UHFFFAOYSA-N
MW259.22 g/mol
LogP1.50
Rot. Bonds

About 2,3,7,8-tetrahydroxy-5H-phenanthridin-6-one

2,3,7,8-tetrahydroxy-5H-phenanthridin-6-one (PubChem CID 5328652) has the molecular formula C13H9NO5 and a molecular weight of 259.22 g/mol. Its IUPAC name is 2,3,7,8-tetrahydroxy-5H-phenanthridin-6-one.

Molecular Properties

Compound Name2,3,7,8-tetrahydroxy-5H-phenanthridin-6-one
PubChem CID5328652
Molecular FormulaC13H9NO5
Molecular Weight259.22 g/mol
Exact Mass259.05
IUPAC Name2,3,7,8-tetrahydroxy-5H-phenanthridin-6-one
SMILESO=c1[nH]c2cc(O)c(O)cc2c2ccc(O)c(O)c12
InChIInChI=1S/C13H9NO5/c15-8-2-1-5-6-3-9(16)10(17)4-7(6)14-13(19)11(5)12(8)18/h1-4,15-18H,(H,14,19)
InChIKeyZXJHTYLAPAVWGS-UHFFFAOYSA-N
XLogP1.50
TPSA113.78 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 51.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,7,8-tetrahydroxy-5H-phenanthridin-6-one?
The IUPAC name of 2,3,7,8-tetrahydroxy-5H-phenanthridin-6-one (CID 5328652) is 2,3,7,8-tetrahydroxy-5H-phenanthridin-6-one.
What is the SMILES notation for 2,3,7,8-tetrahydroxy-5H-phenanthridin-6-one?
The canonical SMILES for 2,3,7,8-tetrahydroxy-5H-phenanthridin-6-one is O=c1[nH]c2cc(O)c(O)cc2c2ccc(O)c(O)c12.
What is the InChIKey of 2,3,7,8-tetrahydroxy-5H-phenanthridin-6-one?
The InChIKey is ZXJHTYLAPAVWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO5/c15-8-2-1-5-6-3-9(16)10(17)4-7(6)14-13(19)11(5)12(8)18/h1-4,15-18H,(H,14,19).
What are the key properties of 2,3,7,8-tetrahydroxy-5H-phenanthridin-6-one?
2,3,7,8-tetrahydroxy-5H-phenanthridin-6-one has a molecular weight of 259.22 g/mol, XLogP of 1.50, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8-tetrahydroxy-5H-phenanthridin-6-one is sourced from PubChem (CID 5328652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).