sodium 5-methylbenzo[h]isoquinoline-8-carboxylate

C15H10NNaO2 — CID 137464086

IUPACsodium 5-methylbenzo[h]isoquinoline-8-carboxylate
SMILESCc1cc2cc(C(=O)[O-])ccc2c2cnccc12.[Na+]
InChIInChI=1S/C15H11NO2.Na/c1-9-6-11-7-10(15(17)18)2-3-13(11)14-8-16-5-4-12(9)14;/h2-8H,1H3,(H,17,18);/q;+1/p-1
InChIKeyRNCGWSRINBVKLE-UHFFFAOYSA-M
MW259.24 g/mol
LogP-0.94
Rot. Bonds1

About sodium 5-methylbenzo[h]isoquinoline-8-carboxylate

sodium 5-methylbenzo[h]isoquinoline-8-carboxylate (PubChem CID 137464086) has the molecular formula C15H10NNaO2 and a molecular weight of 259.24 g/mol. Its IUPAC name is sodium 5-methylbenzo[h]isoquinoline-8-carboxylate.

Molecular Properties

Compound Namesodium 5-methylbenzo[h]isoquinoline-8-carboxylate
PubChem CID137464086
Molecular FormulaC15H10NNaO2
Molecular Weight259.24 g/mol
Exact Mass259.06
IUPAC Namesodium 5-methylbenzo[h]isoquinoline-8-carboxylate
SMILESCc1cc2cc(C(=O)[O-])ccc2c2cnccc12.[Na+]
InChIInChI=1S/C15H11NO2.Na/c1-9-6-11-7-10(15(17)18)2-3-13(11)14-8-16-5-4-12(9)14;/h2-8H,1H3,(H,17,18);/q;+1/p-1
InChIKeyRNCGWSRINBVKLE-UHFFFAOYSA-M
XLogP-0.94
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 5-0.94
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 5-methylbenzo[h]isoquinoline-8-carboxylate?
The IUPAC name of sodium 5-methylbenzo[h]isoquinoline-8-carboxylate (CID 137464086) is sodium 5-methylbenzo[h]isoquinoline-8-carboxylate.
What is the SMILES notation for sodium 5-methylbenzo[h]isoquinoline-8-carboxylate?
The canonical SMILES for sodium 5-methylbenzo[h]isoquinoline-8-carboxylate is Cc1cc2cc(C(=O)[O-])ccc2c2cnccc12.[Na+].
What is the InChIKey of sodium 5-methylbenzo[h]isoquinoline-8-carboxylate?
The InChIKey is RNCGWSRINBVKLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H11NO2.Na/c1-9-6-11-7-10(15(17)18)2-3-13(11)14-8-16-5-4-12(9)14;/h2-8H,1H3,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 5-methylbenzo[h]isoquinoline-8-carboxylate?
sodium 5-methylbenzo[h]isoquinoline-8-carboxylate has a molecular weight of 259.24 g/mol, XLogP of -0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-methylbenzo[h]isoquinoline-8-carboxylate is sourced from PubChem (CID 137464086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).