sodium benzo[h]isoquinoline-8-carboxylate

C14H8NNaO2 — CID 137464096

IUPACsodium benzo[h]isoquinoline-8-carboxylate
SMILESO=C([O-])c1ccc2c(ccc3ccncc32)c1.[Na+]
InChIInChI=1S/C14H9NO2.Na/c16-14(17)11-3-4-12-10(7-11)2-1-9-5-6-15-8-13(9)12;/h1-8H,(H,16,17);/q;+1/p-1
InChIKeyJKJBFGDYRAYPAQ-UHFFFAOYSA-M
MW245.21 g/mol
LogP-1.24
Rot. Bonds1

About sodium benzo[h]isoquinoline-8-carboxylate

sodium benzo[h]isoquinoline-8-carboxylate (PubChem CID 137464096) has the molecular formula C14H8NNaO2 and a molecular weight of 245.21 g/mol. Its IUPAC name is sodium benzo[h]isoquinoline-8-carboxylate.

Molecular Properties

Compound Namesodium benzo[h]isoquinoline-8-carboxylate
PubChem CID137464096
Molecular FormulaC14H8NNaO2
Molecular Weight245.21 g/mol
Exact Mass245.05
IUPAC Namesodium benzo[h]isoquinoline-8-carboxylate
SMILESO=C([O-])c1ccc2c(ccc3ccncc32)c1.[Na+]
InChIInChI=1S/C14H9NO2.Na/c16-14(17)11-3-4-12-10(7-11)2-1-9-5-6-15-8-13(9)12;/h1-8H,(H,16,17);/q;+1/p-1
InChIKeyJKJBFGDYRAYPAQ-UHFFFAOYSA-M
XLogP-1.24
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 5-1.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium benzo[h]isoquinoline-8-carboxylate?
The IUPAC name of sodium benzo[h]isoquinoline-8-carboxylate (CID 137464096) is sodium benzo[h]isoquinoline-8-carboxylate.
What is the SMILES notation for sodium benzo[h]isoquinoline-8-carboxylate?
The canonical SMILES for sodium benzo[h]isoquinoline-8-carboxylate is O=C([O-])c1ccc2c(ccc3ccncc32)c1.[Na+].
What is the InChIKey of sodium benzo[h]isoquinoline-8-carboxylate?
The InChIKey is JKJBFGDYRAYPAQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H9NO2.Na/c16-14(17)11-3-4-12-10(7-11)2-1-9-5-6-15-8-13(9)12;/h1-8H,(H,16,17);/q;+1/p-1.
What are the key properties of sodium benzo[h]isoquinoline-8-carboxylate?
sodium benzo[h]isoquinoline-8-carboxylate has a molecular weight of 245.21 g/mol, XLogP of -1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium benzo[h]isoquinoline-8-carboxylate is sourced from PubChem (CID 137464096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).