isoquinolin-7-ylmethyl formate

C11H9NO2 — CID 175541749

IUPACisoquinolin-7-ylmethyl formate
SMILESO=COCc1ccc2ccncc2c1
InChIInChI=1S/C11H9NO2/c13-8-14-7-9-1-2-10-3-4-12-6-11(10)5-9/h1-6,8H,7H2
InChIKeyZJJHKPQZYWWNQT-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.91
Rot. Bonds3

About isoquinolin-7-ylmethyl formate

isoquinolin-7-ylmethyl formate (PubChem CID 175541749) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is isoquinolin-7-ylmethyl formate.

Molecular Properties

Compound Nameisoquinolin-7-ylmethyl formate
PubChem CID175541749
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Nameisoquinolin-7-ylmethyl formate
SMILESO=COCc1ccc2ccncc2c1
InChIInChI=1S/C11H9NO2/c13-8-14-7-9-1-2-10-3-4-12-6-11(10)5-9/h1-6,8H,7H2
InChIKeyZJJHKPQZYWWNQT-UHFFFAOYSA-N
XLogP1.91
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of isoquinolin-7-ylmethyl formate?
The IUPAC name of isoquinolin-7-ylmethyl formate (CID 175541749) is isoquinolin-7-ylmethyl formate.
What is the SMILES notation for isoquinolin-7-ylmethyl formate?
The canonical SMILES for isoquinolin-7-ylmethyl formate is O=COCc1ccc2ccncc2c1.
What is the InChIKey of isoquinolin-7-ylmethyl formate?
The InChIKey is ZJJHKPQZYWWNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c13-8-14-7-9-1-2-10-3-4-12-6-11(10)5-9/h1-6,8H,7H2.
What are the key properties of isoquinolin-7-ylmethyl formate?
isoquinolin-7-ylmethyl formate has a molecular weight of 187.20 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-7-ylmethyl formate is sourced from PubChem (CID 175541749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).