ethyl 2-(7-bromo-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetate

C14H16BrNO4 — CID 123715952

IUPACethyl 2-(7-bromo-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCc2cc(OC)c(Br)cc2C1
InChIInChI=1S/C14H16BrNO4/c1-3-20-14(18)13(17)16-5-4-9-7-12(19-2)11(15)6-10(9)8-16/h6-7H,3-5,8H2,1-2H3
InChIKeyRBVOQIFUIUAXRN-UHFFFAOYSA-N
MW342.19 g/mol
LogP1.91
Rot. Bonds2

About ethyl 2-(7-bromo-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetate

ethyl 2-(7-bromo-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetate (PubChem CID 123715952) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is ethyl 2-(7-bromo-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(7-bromo-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetate
PubChem CID123715952
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Nameethyl 2-(7-bromo-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCc2cc(OC)c(Br)cc2C1
InChIInChI=1S/C14H16BrNO4/c1-3-20-14(18)13(17)16-5-4-9-7-12(19-2)11(15)6-10(9)8-16/h6-7H,3-5,8H2,1-2H3
InChIKeyRBVOQIFUIUAXRN-UHFFFAOYSA-N
XLogP1.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-bromo-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(7-bromo-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetate (CID 123715952) is ethyl 2-(7-bromo-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(7-bromo-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(7-bromo-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetate is CCOC(=O)C(=O)N1CCc2cc(OC)c(Br)cc2C1.
What is the InChIKey of ethyl 2-(7-bromo-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetate?
The InChIKey is RBVOQIFUIUAXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-3-20-14(18)13(17)16-5-4-9-7-12(19-2)11(15)6-10(9)8-16/h6-7H,3-5,8H2,1-2H3.
What are the key properties of ethyl 2-(7-bromo-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetate?
ethyl 2-(7-bromo-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetate has a molecular weight of 342.19 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-bromo-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetate is sourced from PubChem (CID 123715952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).