sodium 7-oxophenoxazin-3-olate

C12H6NNaO3 — CID 23693100

IUPACsodium 7-oxophenoxazin-3-olate
SMILESO=c1ccc2nc3ccc([O-])cc3oc-2c1.[Na+]
InChIInChI=1S/C12H7NO3.Na/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13-9;/h1-6,14H;/q;+1/p-1
InChIKeyTYXBZZBYMSVFPR-UHFFFAOYSA-M
MW235.17 g/mol
LogP-1.63
Rot. Bonds

About sodium 7-oxophenoxazin-3-olate

sodium 7-oxophenoxazin-3-olate (PubChem CID 23693100) has the molecular formula C12H6NNaO3 and a molecular weight of 235.17 g/mol. Its IUPAC name is sodium 7-oxophenoxazin-3-olate.

Molecular Properties

Compound Namesodium 7-oxophenoxazin-3-olate
PubChem CID23693100
Molecular FormulaC12H6NNaO3
Molecular Weight235.17 g/mol
Exact Mass235.02
IUPAC Namesodium 7-oxophenoxazin-3-olate
SMILESO=c1ccc2nc3ccc([O-])cc3oc-2c1.[Na+]
InChIInChI=1S/C12H7NO3.Na/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13-9;/h1-6,14H;/q;+1/p-1
InChIKeyTYXBZZBYMSVFPR-UHFFFAOYSA-M
XLogP-1.63
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.17
LogP ≤ 5-1.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 7-oxophenoxazin-3-olate?
The IUPAC name of sodium 7-oxophenoxazin-3-olate (CID 23693100) is sodium 7-oxophenoxazin-3-olate.
What is the SMILES notation for sodium 7-oxophenoxazin-3-olate?
The canonical SMILES for sodium 7-oxophenoxazin-3-olate is O=c1ccc2nc3ccc([O-])cc3oc-2c1.[Na+].
What is the InChIKey of sodium 7-oxophenoxazin-3-olate?
The InChIKey is TYXBZZBYMSVFPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H7NO3.Na/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13-9;/h1-6,14H;/q;+1/p-1.
What are the key properties of sodium 7-oxophenoxazin-3-olate?
sodium 7-oxophenoxazin-3-olate has a molecular weight of 235.17 g/mol, XLogP of -1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 7-oxophenoxazin-3-olate is sourced from PubChem (CID 23693100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).