2-(3,4-dihydroisoquinolin-3-yl)ethyl formate

C12H13NO2 — CID 174425241

IUPAC2-(3,4-dihydroisoquinolin-3-yl)ethyl formate
SMILESO=COCCC1Cc2ccccc2C=N1
InChIInChI=1S/C12H13NO2/c14-9-15-6-5-12-7-10-3-1-2-4-11(10)8-13-12/h1-4,8-9,12H,5-7H2
InChIKeyIVIYQNUJVCZXPY-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.59
Rot. Bonds4

About 2-(3,4-dihydroisoquinolin-3-yl)ethyl formate

2-(3,4-dihydroisoquinolin-3-yl)ethyl formate (PubChem CID 174425241) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-(3,4-dihydroisoquinolin-3-yl)ethyl formate.

Molecular Properties

Compound Name2-(3,4-dihydroisoquinolin-3-yl)ethyl formate
PubChem CID174425241
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2-(3,4-dihydroisoquinolin-3-yl)ethyl formate
SMILESO=COCCC1Cc2ccccc2C=N1
InChIInChI=1S/C12H13NO2/c14-9-15-6-5-12-7-10-3-1-2-4-11(10)8-13-12/h1-4,8-9,12H,5-7H2
InChIKeyIVIYQNUJVCZXPY-UHFFFAOYSA-N
XLogP1.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroisoquinolin-3-yl)ethyl formate?
The IUPAC name of 2-(3,4-dihydroisoquinolin-3-yl)ethyl formate (CID 174425241) is 2-(3,4-dihydroisoquinolin-3-yl)ethyl formate.
What is the SMILES notation for 2-(3,4-dihydroisoquinolin-3-yl)ethyl formate?
The canonical SMILES for 2-(3,4-dihydroisoquinolin-3-yl)ethyl formate is O=COCCC1Cc2ccccc2C=N1.
What is the InChIKey of 2-(3,4-dihydroisoquinolin-3-yl)ethyl formate?
The InChIKey is IVIYQNUJVCZXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c14-9-15-6-5-12-7-10-3-1-2-4-11(10)8-13-12/h1-4,8-9,12H,5-7H2.
What are the key properties of 2-(3,4-dihydroisoquinolin-3-yl)ethyl formate?
2-(3,4-dihydroisoquinolin-3-yl)ethyl formate has a molecular weight of 203.24 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroisoquinolin-3-yl)ethyl formate is sourced from PubChem (CID 174425241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).