sodium 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate

C11H12NNaO2 — CID 23685382

IUPACsodium 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate
SMILESO=C([O-])CN1CCc2ccccc2C1.[Na+]
InChIInChI=1S/C11H13NO2.Na/c13-11(14)8-12-6-5-9-3-1-2-4-10(9)7-12;/h1-4H,5-8H2,(H,13,14);/q;+1/p-1
InChIKeyLJMBZQAKXCXYTF-UHFFFAOYSA-M
MW213.21 g/mol
LogP-3.20
Rot. Bonds2

About sodium 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate

sodium 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate (PubChem CID 23685382) has the molecular formula C11H12NNaO2 and a molecular weight of 213.21 g/mol. Its IUPAC name is sodium 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate.

Molecular Properties

Compound Namesodium 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate
PubChem CID23685382
Molecular FormulaC11H12NNaO2
Molecular Weight213.21 g/mol
Exact Mass213.08
IUPAC Namesodium 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate
SMILESO=C([O-])CN1CCc2ccccc2C1.[Na+]
InChIInChI=1S/C11H13NO2.Na/c13-11(14)8-12-6-5-9-3-1-2-4-10(9)7-12;/h1-4H,5-8H2,(H,13,14);/q;+1/p-1
InChIKeyLJMBZQAKXCXYTF-UHFFFAOYSA-M
XLogP-3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 5-3.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate?
The IUPAC name of sodium 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate (CID 23685382) is sodium 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate.
What is the SMILES notation for sodium 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate?
The canonical SMILES for sodium 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate is O=C([O-])CN1CCc2ccccc2C1.[Na+].
What is the InChIKey of sodium 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate?
The InChIKey is LJMBZQAKXCXYTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13NO2.Na/c13-11(14)8-12-6-5-9-3-1-2-4-10(9)7-12;/h1-4H,5-8H2,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate?
sodium 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate has a molecular weight of 213.21 g/mol, XLogP of -3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate is sourced from PubChem (CID 23685382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).