2-(3-amino-1-oxoisoquinolin-2-yl)ethyl carbamate

C12H13N3O3 — CID 83203935

IUPAC2-(3-amino-1-oxoisoquinolin-2-yl)ethyl carbamate
SMILESNC(=O)OCCn1c(N)cc2ccccc2c1=O
InChIInChI=1S/C12H13N3O3/c13-10-7-8-3-1-2-4-9(8)11(16)15(10)5-6-18-12(14)17/h1-4,7H,5-6,13H2,(H2,14,17)
InChIKeyJUCAYAYJOMTELW-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.68
Rot. Bonds3

About 2-(3-amino-1-oxoisoquinolin-2-yl)ethyl carbamate

2-(3-amino-1-oxoisoquinolin-2-yl)ethyl carbamate (PubChem CID 83203935) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-(3-amino-1-oxoisoquinolin-2-yl)ethyl carbamate.

Molecular Properties

Compound Name2-(3-amino-1-oxoisoquinolin-2-yl)ethyl carbamate
PubChem CID83203935
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-(3-amino-1-oxoisoquinolin-2-yl)ethyl carbamate
SMILESNC(=O)OCCn1c(N)cc2ccccc2c1=O
InChIInChI=1S/C12H13N3O3/c13-10-7-8-3-1-2-4-9(8)11(16)15(10)5-6-18-12(14)17/h1-4,7H,5-6,13H2,(H2,14,17)
InChIKeyJUCAYAYJOMTELW-UHFFFAOYSA-N
XLogP0.68
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1-oxoisoquinolin-2-yl)ethyl carbamate?
The IUPAC name of 2-(3-amino-1-oxoisoquinolin-2-yl)ethyl carbamate (CID 83203935) is 2-(3-amino-1-oxoisoquinolin-2-yl)ethyl carbamate.
What is the SMILES notation for 2-(3-amino-1-oxoisoquinolin-2-yl)ethyl carbamate?
The canonical SMILES for 2-(3-amino-1-oxoisoquinolin-2-yl)ethyl carbamate is NC(=O)OCCn1c(N)cc2ccccc2c1=O.
What is the InChIKey of 2-(3-amino-1-oxoisoquinolin-2-yl)ethyl carbamate?
The InChIKey is JUCAYAYJOMTELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c13-10-7-8-3-1-2-4-9(8)11(16)15(10)5-6-18-12(14)17/h1-4,7H,5-6,13H2,(H2,14,17).
What are the key properties of 2-(3-amino-1-oxoisoquinolin-2-yl)ethyl carbamate?
2-(3-amino-1-oxoisoquinolin-2-yl)ethyl carbamate has a molecular weight of 247.25 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1-oxoisoquinolin-2-yl)ethyl carbamate is sourced from PubChem (CID 83203935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).