ethyl N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]carbamate

C13H16N2O3 — CID 110723255

IUPACethyl N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]carbamate
SMILESCCOC(=O)NCC1CNC(=O)c2ccccc21
InChIInChI=1S/C13H16N2O3/c1-2-18-13(17)15-8-9-7-14-12(16)11-6-4-3-5-10(9)11/h3-6,9H,2,7-8H2,1H3,(H,14,16)(H,15,17)
InChIKeyZLDZPFMSABYAMQ-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.26
Rot. Bonds3

About ethyl N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]carbamate

ethyl N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]carbamate (PubChem CID 110723255) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]carbamate
PubChem CID110723255
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Nameethyl N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]carbamate
SMILESCCOC(=O)NCC1CNC(=O)c2ccccc21
InChIInChI=1S/C13H16N2O3/c1-2-18-13(17)15-8-9-7-14-12(16)11-6-4-3-5-10(9)11/h3-6,9H,2,7-8H2,1H3,(H,14,16)(H,15,17)
InChIKeyZLDZPFMSABYAMQ-UHFFFAOYSA-N
XLogP1.26
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]carbamate?
The IUPAC name of ethyl N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]carbamate (CID 110723255) is ethyl N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]carbamate.
What is the SMILES notation for ethyl N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]carbamate?
The canonical SMILES for ethyl N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]carbamate is CCOC(=O)NCC1CNC(=O)c2ccccc21.
What is the InChIKey of ethyl N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]carbamate?
The InChIKey is ZLDZPFMSABYAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-2-18-13(17)15-8-9-7-14-12(16)11-6-4-3-5-10(9)11/h3-6,9H,2,7-8H2,1H3,(H,14,16)(H,15,17).
What are the key properties of ethyl N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]carbamate?
ethyl N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]carbamate has a molecular weight of 248.28 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]carbamate is sourced from PubChem (CID 110723255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).