isoquinolin-6-yl methyl carbonate

C11H9NO3 — CID 22364569

IUPACisoquinolin-6-yl methyl carbonate
SMILESCOC(=O)Oc1ccc2cnccc2c1
InChIInChI=1S/C11H9NO3/c1-14-11(13)15-10-3-2-9-7-12-5-4-8(9)6-10/h2-7H,1H3
InChIKeyYBNVZBBLMQJNEZ-UHFFFAOYSA-N
MW203.20 g/mol
LogP2.38
Rot. Bonds1

About isoquinolin-6-yl methyl carbonate

isoquinolin-6-yl methyl carbonate (PubChem CID 22364569) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is isoquinolin-6-yl methyl carbonate.

Molecular Properties

Compound Nameisoquinolin-6-yl methyl carbonate
PubChem CID22364569
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Nameisoquinolin-6-yl methyl carbonate
SMILESCOC(=O)Oc1ccc2cnccc2c1
InChIInChI=1S/C11H9NO3/c1-14-11(13)15-10-3-2-9-7-12-5-4-8(9)6-10/h2-7H,1H3
InChIKeyYBNVZBBLMQJNEZ-UHFFFAOYSA-N
XLogP2.38
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

isoquinolin-6-yl hydrogen carbonate
CID 57194727
2-isoquinolin-6-yloxypropanoic acid
CID 82580346
N-(4-methoxyphenyl)isoquinoline-6-carboxamide
CID 110485186
methyl isoquinoline-6-carboxylate;sulfuric acid
CID 75485670
methyl (2S)-2-(isoquinolin-6-ylmethylamino)propanoate
CID 107037943
ethyl 2-isoquinolin-6-yloxyacetate
CID 138975938
1-isoquinolin-7-yloxypropan-2-one
CID 82580297
[3-[(Z)-2-(3-methoxycarbonyloxyphenyl)ethenyl]phenyl] methyl carbonate
CID 67721243
methanol;6-methoxyisoquinoline;4-methylphenol
CID 143309135
(3,4-dimethoxyphenyl) methyl carbonate
CID 175298051
6-phenoxyisoquinoline
CID 170278308
ethyl N-isoquinolin-6-ylcarbamate
CID 22674074

Frequently Asked Questions

What is the IUPAC name of isoquinolin-6-yl methyl carbonate?
The IUPAC name of isoquinolin-6-yl methyl carbonate (CID 22364569) is isoquinolin-6-yl methyl carbonate.
What is the SMILES notation for isoquinolin-6-yl methyl carbonate?
The canonical SMILES for isoquinolin-6-yl methyl carbonate is COC(=O)Oc1ccc2cnccc2c1.
What is the InChIKey of isoquinolin-6-yl methyl carbonate?
The InChIKey is YBNVZBBLMQJNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c1-14-11(13)15-10-3-2-9-7-12-5-4-8(9)6-10/h2-7H,1H3.
What are the key properties of isoquinolin-6-yl methyl carbonate?
isoquinolin-6-yl methyl carbonate has a molecular weight of 203.20 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-6-yl methyl carbonate is sourced from PubChem (CID 22364569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).