(1,4-dioxo-3H-isoquinolin-2-yl)methyl methyl carbonate

C12H11NO5 — CID 143171105

IUPAC(1,4-dioxo-3H-isoquinolin-2-yl)methyl methyl carbonate
SMILESCOC(=O)OCN1CC(=O)c2ccccc2C1=O
InChIInChI=1S/C12H11NO5/c1-17-12(16)18-7-13-6-10(14)8-4-2-3-5-9(8)11(13)15/h2-5H,6-7H2,1H3
InChIKeyKIHBHIFQSXURKX-UHFFFAOYSA-N
MW249.22 g/mol
LogP1.07
Rot. Bonds2

About (1,4-dioxo-3H-isoquinolin-2-yl)methyl methyl carbonate

(1,4-dioxo-3H-isoquinolin-2-yl)methyl methyl carbonate (PubChem CID 143171105) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is (1,4-dioxo-3H-isoquinolin-2-yl)methyl methyl carbonate.

Molecular Properties

Compound Name(1,4-dioxo-3H-isoquinolin-2-yl)methyl methyl carbonate
PubChem CID143171105
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name(1,4-dioxo-3H-isoquinolin-2-yl)methyl methyl carbonate
SMILESCOC(=O)OCN1CC(=O)c2ccccc2C1=O
InChIInChI=1S/C12H11NO5/c1-17-12(16)18-7-13-6-10(14)8-4-2-3-5-9(8)11(13)15/h2-5H,6-7H2,1H3
InChIKeyKIHBHIFQSXURKX-UHFFFAOYSA-N
XLogP1.07
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1,4-dioxo-3H-isoquinolin-2-yl)methyl methyl carbonate?
The IUPAC name of (1,4-dioxo-3H-isoquinolin-2-yl)methyl methyl carbonate (CID 143171105) is (1,4-dioxo-3H-isoquinolin-2-yl)methyl methyl carbonate.
What is the SMILES notation for (1,4-dioxo-3H-isoquinolin-2-yl)methyl methyl carbonate?
The canonical SMILES for (1,4-dioxo-3H-isoquinolin-2-yl)methyl methyl carbonate is COC(=O)OCN1CC(=O)c2ccccc2C1=O.
What is the InChIKey of (1,4-dioxo-3H-isoquinolin-2-yl)methyl methyl carbonate?
The InChIKey is KIHBHIFQSXURKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-17-12(16)18-7-13-6-10(14)8-4-2-3-5-9(8)11(13)15/h2-5H,6-7H2,1H3.
What are the key properties of (1,4-dioxo-3H-isoquinolin-2-yl)methyl methyl carbonate?
(1,4-dioxo-3H-isoquinolin-2-yl)methyl methyl carbonate has a molecular weight of 249.22 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dioxo-3H-isoquinolin-2-yl)methyl methyl carbonate is sourced from PubChem (CID 143171105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).