2-(3,4-dihydroisoquinolin-7-yl)ethyl formate

C12H13NO2 — CID 174937677

IUPAC2-(3,4-dihydroisoquinolin-7-yl)ethyl formate
SMILESO=COCCc1ccc2c(c1)C=NCC2
InChIInChI=1S/C12H13NO2/c14-9-15-6-4-10-1-2-11-3-5-13-8-12(11)7-10/h1-2,7-9H,3-6H2
InChIKeyWNBLYIJXCVZKRR-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.38
Rot. Bonds4

About 2-(3,4-dihydroisoquinolin-7-yl)ethyl formate

2-(3,4-dihydroisoquinolin-7-yl)ethyl formate (PubChem CID 174937677) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-(3,4-dihydroisoquinolin-7-yl)ethyl formate.

Molecular Properties

Compound Name2-(3,4-dihydroisoquinolin-7-yl)ethyl formate
PubChem CID174937677
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2-(3,4-dihydroisoquinolin-7-yl)ethyl formate
SMILESO=COCCc1ccc2c(c1)C=NCC2
InChIInChI=1S/C12H13NO2/c14-9-15-6-4-10-1-2-11-3-5-13-8-12(11)7-10/h1-2,7-9H,3-6H2
InChIKeyWNBLYIJXCVZKRR-UHFFFAOYSA-N
XLogP1.38
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 ≤ 51.38
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-7-yl)ethyl formate?
The IUPAC name of 2-(3,4-dihydroisoquinolin-7-yl)ethyl formate (CID 174937677) is 2-(3,4-dihydroisoquinolin-7-yl)ethyl formate.
What is the SMILES notation for 2-(3,4-dihydroisoquinolin-7-yl)ethyl formate?
The canonical SMILES for 2-(3,4-dihydroisoquinolin-7-yl)ethyl formate is O=COCCc1ccc2c(c1)C=NCC2.
What is the InChIKey of 2-(3,4-dihydroisoquinolin-7-yl)ethyl formate?
The InChIKey is WNBLYIJXCVZKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c14-9-15-6-4-10-1-2-11-3-5-13-8-12(11)7-10/h1-2,7-9H,3-6H2.
What are the key properties of 2-(3,4-dihydroisoquinolin-7-yl)ethyl formate?
2-(3,4-dihydroisoquinolin-7-yl)ethyl formate has a molecular weight of 203.24 g/mol, XLogP of 1.38, 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-7-yl)ethyl formate is sourced from PubChem (CID 174937677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).