sodium 5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate

C19H11N2NaO2 — CID 137464131

IUPACsodium 5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate
SMILESO=C([O-])c1ccc2c(c1)cc(-c1ccncc1)c1ccncc12.[Na+]
InChIInChI=1S/C19H12N2O2.Na/c22-19(23)13-1-2-15-14(9-13)10-17(12-3-6-20-7-4-12)16-5-8-21-11-18(15)16;/h1-11H,(H,22,23);/q;+1/p-1
InChIKeyQKOMMJWNYRPMBD-UHFFFAOYSA-M
MW322.30 g/mol
LogP-0.18
Rot. Bonds2

About sodium 5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate

sodium 5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate (PubChem CID 137464131) has the molecular formula C19H11N2NaO2 and a molecular weight of 322.30 g/mol. Its IUPAC name is sodium 5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate.

Molecular Properties

Compound Namesodium 5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate
PubChem CID137464131
Molecular FormulaC19H11N2NaO2
Molecular Weight322.30 g/mol
Exact Mass322.07
IUPAC Namesodium 5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate
SMILESO=C([O-])c1ccc2c(c1)cc(-c1ccncc1)c1ccncc12.[Na+]
InChIInChI=1S/C19H12N2O2.Na/c22-19(23)13-1-2-15-14(9-13)10-17(12-3-6-20-7-4-12)16-5-8-21-11-18(15)16;/h1-11H,(H,22,23);/q;+1/p-1
InChIKeyQKOMMJWNYRPMBD-UHFFFAOYSA-M
XLogP-0.18
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate?
The IUPAC name of sodium 5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate (CID 137464131) is sodium 5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate.
What is the SMILES notation for sodium 5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate?
The canonical SMILES for sodium 5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate is O=C([O-])c1ccc2c(c1)cc(-c1ccncc1)c1ccncc12.[Na+].
What is the InChIKey of sodium 5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate?
The InChIKey is QKOMMJWNYRPMBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H12N2O2.Na/c22-19(23)13-1-2-15-14(9-13)10-17(12-3-6-20-7-4-12)16-5-8-21-11-18(15)16;/h1-11H,(H,22,23);/q;+1/p-1.
What are the key properties of sodium 5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate?
sodium 5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate has a molecular weight of 322.30 g/mol, XLogP of -0.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate is sourced from PubChem (CID 137464131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).