(4-methylisoquinolin-3-yl) formate

C11H9NO2 — CID 165072470

IUPAC(4-methylisoquinolin-3-yl) formate
SMILESCc1c(OC=O)ncc2ccccc12
InChIInChI=1S/C11H9NO2/c1-8-10-5-3-2-4-9(10)6-12-11(8)14-7-13/h2-7H,1H3
InChIKeySZMGYRSSSRDIIQ-UHFFFAOYSA-N
MW187.20 g/mol
LogP2.08
Rot. Bonds2

About (4-methylisoquinolin-3-yl) formate

(4-methylisoquinolin-3-yl) formate (PubChem CID 165072470) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is (4-methylisoquinolin-3-yl) formate.

Molecular Properties

Compound Name(4-methylisoquinolin-3-yl) formate
PubChem CID165072470
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name(4-methylisoquinolin-3-yl) formate
SMILESCc1c(OC=O)ncc2ccccc12
InChIInChI=1S/C11H9NO2/c1-8-10-5-3-2-4-9(10)6-12-11(8)14-7-13/h2-7H,1H3
InChIKeySZMGYRSSSRDIIQ-UHFFFAOYSA-N
XLogP2.08
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 52.08
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 (4-methylisoquinolin-3-yl) formate?
The IUPAC name of (4-methylisoquinolin-3-yl) formate (CID 165072470) is (4-methylisoquinolin-3-yl) formate.
What is the SMILES notation for (4-methylisoquinolin-3-yl) formate?
The canonical SMILES for (4-methylisoquinolin-3-yl) formate is Cc1c(OC=O)ncc2ccccc12.
What is the InChIKey of (4-methylisoquinolin-3-yl) formate?
The InChIKey is SZMGYRSSSRDIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c1-8-10-5-3-2-4-9(10)6-12-11(8)14-7-13/h2-7H,1H3.
What are the key properties of (4-methylisoquinolin-3-yl) formate?
(4-methylisoquinolin-3-yl) formate has a molecular weight of 187.20 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylisoquinolin-3-yl) formate is sourced from PubChem (CID 165072470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).