2-isoquinolin-7-ylethylphosphonic acid

C11H12NO3P — CID 67942104

IUPAC2-isoquinolin-7-ylethylphosphonic acid
SMILESO=P(O)(O)CCc1ccc2ccncc2c1
InChIInChI=1S/C11H12NO3P/c13-16(14,15)6-4-9-1-2-10-3-5-12-8-11(10)7-9/h1-3,5,7-8H,4,6H2,(H2,13,14,15)
InChIKeyWBJKRRKVEDBLOX-UHFFFAOYSA-N
MW237.20 g/mol
LogP1.96
Rot. Bonds3

About 2-isoquinolin-7-ylethylphosphonic acid

2-isoquinolin-7-ylethylphosphonic acid (PubChem CID 67942104) has the molecular formula C11H12NO3P and a molecular weight of 237.20 g/mol. Its IUPAC name is 2-isoquinolin-7-ylethylphosphonic acid.

Molecular Properties

Compound Name2-isoquinolin-7-ylethylphosphonic acid
PubChem CID67942104
Molecular FormulaC11H12NO3P
Molecular Weight237.20 g/mol
Exact Mass237.06
IUPAC Name2-isoquinolin-7-ylethylphosphonic acid
SMILESO=P(O)(O)CCc1ccc2ccncc2c1
InChIInChI=1S/C11H12NO3P/c13-16(14,15)6-4-9-1-2-10-3-5-12-8-11(10)7-9/h1-3,5,7-8H,4,6H2,(H2,13,14,15)
InChIKeyWBJKRRKVEDBLOX-UHFFFAOYSA-N
XLogP1.96
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.20
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-isoquinolin-7-ylpropan-1-amine
CID 82576497
2-isoquinolin-7-ylethyl 2-methylpropanoate
CID 138464799
7-benzylisoquinoline
CID 21192449
6-(2-bromoethyl)isoquinoline
CID 130757388
7-(isocyanatomethyl)isoquinoline
CID 117279780
isoquinolin-7-ylmethyl formate
CID 175541749
2-isoquinolin-6-ylacetic acid
CID 19098542
7-(imidazol-1-ylmethyl)isoquinoline
CID 10750911
isoquinoline-7-carboxylic acid
CID 18468721
2-[(isoquinolin-7-ylmethylamino)methyl]butanoic acid
CID 166265909
isoquinoline-7-sulfonyl chloride
CID 22994526
2-(isoquinolin-6-ylmethylamino)-N-methylacetamide
CID 107037794

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-7-ylethylphosphonic acid?
The IUPAC name of 2-isoquinolin-7-ylethylphosphonic acid (CID 67942104) is 2-isoquinolin-7-ylethylphosphonic acid.
What is the SMILES notation for 2-isoquinolin-7-ylethylphosphonic acid?
The canonical SMILES for 2-isoquinolin-7-ylethylphosphonic acid is O=P(O)(O)CCc1ccc2ccncc2c1.
What is the InChIKey of 2-isoquinolin-7-ylethylphosphonic acid?
The InChIKey is WBJKRRKVEDBLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12NO3P/c13-16(14,15)6-4-9-1-2-10-3-5-12-8-11(10)7-9/h1-3,5,7-8H,4,6H2,(H2,13,14,15).
What are the key properties of 2-isoquinolin-7-ylethylphosphonic acid?
2-isoquinolin-7-ylethylphosphonic acid has a molecular weight of 237.20 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-7-ylethylphosphonic acid is sourced from PubChem (CID 67942104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).