isoquinolin-3-yl formate

C10H7NO2 — CID 142159837

IUPACisoquinolin-3-yl formate
SMILESO=COc1cc2ccccc2cn1
InChIInChI=1S/C10H7NO2/c12-7-13-10-5-8-3-1-2-4-9(8)6-11-10/h1-7H
InChIKeyHPCGZOQGIWILEZ-UHFFFAOYSA-N
MW173.17 g/mol
LogP1.77
Rot. Bonds2

About isoquinolin-3-yl formate

isoquinolin-3-yl formate (PubChem CID 142159837) has the molecular formula C10H7NO2 and a molecular weight of 173.17 g/mol. Its IUPAC name is isoquinolin-3-yl formate.

Molecular Properties

Compound Nameisoquinolin-3-yl formate
PubChem CID142159837
Molecular FormulaC10H7NO2
Molecular Weight173.17 g/mol
Exact Mass173.05
IUPAC Nameisoquinolin-3-yl formate
SMILESO=COc1cc2ccccc2cn1
InChIInChI=1S/C10H7NO2/c12-7-13-10-5-8-3-1-2-4-9(8)6-11-10/h1-7H
InChIKeyHPCGZOQGIWILEZ-UHFFFAOYSA-N
XLogP1.77
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6-bromoisoquinolin-3-yl) formate
CID 89403095
3-(2-chloropropan-2-yloxy)isoquinoline
CID 174769213
anthracen-1-yl formate
CID 22404669
(4-methylisoquinolin-3-yl) formate
CID 165072470
isoquinolin-3-yl (1S)-2,2-difluorocyclopropane-1-carboxylate
CID 169027488
quinolin-6-yl formate
CID 57289431
(4-aminoquinolin-2-yl) formate
CID 140883773
λ2-plumbane;phenyl formate
CID 174910364
(3-formyloxyphenyl) formate
CID 18792339
isoquinoline-3-carboxylic acid;rhenium
CID 59015469
(5-propan-2-ylpyrazin-2-yl) formate
CID 126551955
ethane;isoquinolin-3-ylphosphane
CID 167500281

Frequently Asked Questions

What is the IUPAC name of isoquinolin-3-yl formate?
The IUPAC name of isoquinolin-3-yl formate (CID 142159837) is isoquinolin-3-yl formate.
What is the SMILES notation for isoquinolin-3-yl formate?
The canonical SMILES for isoquinolin-3-yl formate is O=COc1cc2ccccc2cn1.
What is the InChIKey of isoquinolin-3-yl formate?
The InChIKey is HPCGZOQGIWILEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2/c12-7-13-10-5-8-3-1-2-4-9(8)6-11-10/h1-7H.
What are the key properties of isoquinolin-3-yl formate?
isoquinolin-3-yl formate has a molecular weight of 173.17 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-3-yl formate is sourced from PubChem (CID 142159837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).