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

C15H7N2NaO2 — CID 137464191

IUPACsodium 5-cyanobenzo[h]isoquinoline-8-carboxylate
SMILESN#Cc1cc2cc(C(=O)[O-])ccc2c2cnccc12.[Na+]
InChIInChI=1S/C15H8N2O2.Na/c16-7-11-6-10-5-9(15(18)19)1-2-12(10)14-8-17-4-3-13(11)14;/h1-6,8H,(H,18,19);/q;+1/p-1
InChIKeyBWSSSWKQBHDKBQ-UHFFFAOYSA-M
MW270.22 g/mol
LogP-1.37
Rot. Bonds1

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

sodium 5-cyanobenzo[h]isoquinoline-8-carboxylate (PubChem CID 137464191) has the molecular formula C15H7N2NaO2 and a molecular weight of 270.22 g/mol. Its IUPAC name is sodium 5-cyanobenzo[h]isoquinoline-8-carboxylate.

Molecular Properties

Compound Namesodium 5-cyanobenzo[h]isoquinoline-8-carboxylate
PubChem CID137464191
Molecular FormulaC15H7N2NaO2
Molecular Weight270.22 g/mol
Exact Mass270.04
IUPAC Namesodium 5-cyanobenzo[h]isoquinoline-8-carboxylate
SMILESN#Cc1cc2cc(C(=O)[O-])ccc2c2cnccc12.[Na+]
InChIInChI=1S/C15H8N2O2.Na/c16-7-11-6-10-5-9(15(18)19)1-2-12(10)14-8-17-4-3-13(11)14;/h1-6,8H,(H,18,19);/q;+1/p-1
InChIKeyBWSSSWKQBHDKBQ-UHFFFAOYSA-M
XLogP-1.37
TPSA76.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.22
LogP ≤ 5-1.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium 5-cyanobenzo[h]isoquinoline-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 5-cyanobenzo[h]isoquinoline-8-carboxylate?
The IUPAC name of sodium 5-cyanobenzo[h]isoquinoline-8-carboxylate (CID 137464191) is sodium 5-cyanobenzo[h]isoquinoline-8-carboxylate.
What is the SMILES notation for sodium 5-cyanobenzo[h]isoquinoline-8-carboxylate?
The canonical SMILES for sodium 5-cyanobenzo[h]isoquinoline-8-carboxylate is N#Cc1cc2cc(C(=O)[O-])ccc2c2cnccc12.[Na+].
What is the InChIKey of sodium 5-cyanobenzo[h]isoquinoline-8-carboxylate?
The InChIKey is BWSSSWKQBHDKBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H8N2O2.Na/c16-7-11-6-10-5-9(15(18)19)1-2-12(10)14-8-17-4-3-13(11)14;/h1-6,8H,(H,18,19);/q;+1/p-1.
What are the key properties of sodium 5-cyanobenzo[h]isoquinoline-8-carboxylate?
sodium 5-cyanobenzo[h]isoquinoline-8-carboxylate has a molecular weight of 270.22 g/mol, XLogP of -1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-cyanobenzo[h]isoquinoline-8-carboxylate is sourced from PubChem (CID 137464191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).