2-(6-bromo-1-oxoisoquinolin-2-yl)ethyl dimethyl phosphite

C13H15BrNO4P — CID 138464372

IUPAC2-(6-bromo-1-oxoisoquinolin-2-yl)ethyl dimethyl phosphite
SMILESCOP(OC)OCCn1ccc2cc(Br)ccc2c1=O
InChIInChI=1S/C13H15BrNO4P/c1-17-20(18-2)19-8-7-15-6-5-10-9-11(14)3-4-12(10)13(15)16/h3-6,9H,7-8H2,1-2H3
InChIKeyBZWSWKCYJAGZCB-UHFFFAOYSA-N
MW360.14 g/mol
LogP3.30
Rot. Bonds6

About 2-(6-bromo-1-oxoisoquinolin-2-yl)ethyl dimethyl phosphite

2-(6-bromo-1-oxoisoquinolin-2-yl)ethyl dimethyl phosphite (PubChem CID 138464372) has the molecular formula C13H15BrNO4P and a molecular weight of 360.14 g/mol. Its IUPAC name is 2-(6-bromo-1-oxoisoquinolin-2-yl)ethyl dimethyl phosphite.

Molecular Properties

Compound Name2-(6-bromo-1-oxoisoquinolin-2-yl)ethyl dimethyl phosphite
PubChem CID138464372
Molecular FormulaC13H15BrNO4P
Molecular Weight360.14 g/mol
Exact Mass358.99
IUPAC Name2-(6-bromo-1-oxoisoquinolin-2-yl)ethyl dimethyl phosphite
SMILESCOP(OC)OCCn1ccc2cc(Br)ccc2c1=O
InChIInChI=1S/C13H15BrNO4P/c1-17-20(18-2)19-8-7-15-6-5-10-9-11(14)3-4-12(10)13(15)16/h3-6,9H,7-8H2,1-2H3
InChIKeyBZWSWKCYJAGZCB-UHFFFAOYSA-N
XLogP3.30
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.14
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1-oxoisoquinolin-2-yl)ethyl dimethyl phosphite?
The IUPAC name of 2-(6-bromo-1-oxoisoquinolin-2-yl)ethyl dimethyl phosphite (CID 138464372) is 2-(6-bromo-1-oxoisoquinolin-2-yl)ethyl dimethyl phosphite.
What is the SMILES notation for 2-(6-bromo-1-oxoisoquinolin-2-yl)ethyl dimethyl phosphite?
The canonical SMILES for 2-(6-bromo-1-oxoisoquinolin-2-yl)ethyl dimethyl phosphite is COP(OC)OCCn1ccc2cc(Br)ccc2c1=O.
What is the InChIKey of 2-(6-bromo-1-oxoisoquinolin-2-yl)ethyl dimethyl phosphite?
The InChIKey is BZWSWKCYJAGZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrNO4P/c1-17-20(18-2)19-8-7-15-6-5-10-9-11(14)3-4-12(10)13(15)16/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-(6-bromo-1-oxoisoquinolin-2-yl)ethyl dimethyl phosphite?
2-(6-bromo-1-oxoisoquinolin-2-yl)ethyl dimethyl phosphite has a molecular weight of 360.14 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1-oxoisoquinolin-2-yl)ethyl dimethyl phosphite is sourced from PubChem (CID 138464372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).