sodium 2-oxidobenzo[de]isoquinoline-1,3-dione

C12H6NNaO3 — CID 23689369

IUPACsodium 2-oxidobenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1[O-].[Na+]
InChIInChI=1S/C12H6NO3.Na/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13(11)16;/h1-6H;/q-1;+1
InChIKeyVBWKQEZAOAAGNK-UHFFFAOYSA-N
MW235.17 g/mol
LogP-1.06
Rot. Bonds

About sodium 2-oxidobenzo[de]isoquinoline-1,3-dione

sodium 2-oxidobenzo[de]isoquinoline-1,3-dione (PubChem CID 23689369) has the molecular formula C12H6NNaO3 and a molecular weight of 235.17 g/mol. Its IUPAC name is sodium 2-oxidobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Namesodium 2-oxidobenzo[de]isoquinoline-1,3-dione
PubChem CID23689369
Molecular FormulaC12H6NNaO3
Molecular Weight235.17 g/mol
Exact Mass235.02
IUPAC Namesodium 2-oxidobenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1[O-].[Na+]
InChIInChI=1S/C12H6NO3.Na/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13(11)16;/h1-6H;/q-1;+1
InChIKeyVBWKQEZAOAAGNK-UHFFFAOYSA-N
XLogP-1.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.17
LogP ≤ 5-1.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-oxidobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of sodium 2-oxidobenzo[de]isoquinoline-1,3-dione (CID 23689369) is sodium 2-oxidobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for sodium 2-oxidobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for sodium 2-oxidobenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1[O-].[Na+].
What is the InChIKey of sodium 2-oxidobenzo[de]isoquinoline-1,3-dione?
The InChIKey is VBWKQEZAOAAGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6NO3.Na/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13(11)16;/h1-6H;/q-1;+1.
What are the key properties of sodium 2-oxidobenzo[de]isoquinoline-1,3-dione?
sodium 2-oxidobenzo[de]isoquinoline-1,3-dione has a molecular weight of 235.17 g/mol, XLogP of -1.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-oxidobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 23689369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).