5-(2-bromoethoxy)-2-methyl-3H-isoindol-1-one

C11H12BrNO2 — CID 168996417

IUPAC5-(2-bromoethoxy)-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cc(OCCBr)ccc2C1=O
InChIInChI=1S/C11H12BrNO2/c1-13-7-8-6-9(15-5-4-12)2-3-10(8)11(13)14/h2-3,6H,4-5,7H2,1H3
InChIKeyPUHPXOHSWFLSLT-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.05
Rot. Bonds3

About 5-(2-bromoethoxy)-2-methyl-3H-isoindol-1-one

5-(2-bromoethoxy)-2-methyl-3H-isoindol-1-one (PubChem CID 168996417) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 5-(2-bromoethoxy)-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-(2-bromoethoxy)-2-methyl-3H-isoindol-1-one
PubChem CID168996417
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name5-(2-bromoethoxy)-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cc(OCCBr)ccc2C1=O
InChIInChI=1S/C11H12BrNO2/c1-13-7-8-6-9(15-5-4-12)2-3-10(8)11(13)14/h2-3,6H,4-5,7H2,1H3
InChIKeyPUHPXOHSWFLSLT-UHFFFAOYSA-N
XLogP2.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoethoxy)-2-methyl-3H-isoindol-1-one?
The IUPAC name of 5-(2-bromoethoxy)-2-methyl-3H-isoindol-1-one (CID 168996417) is 5-(2-bromoethoxy)-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5-(2-bromoethoxy)-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 5-(2-bromoethoxy)-2-methyl-3H-isoindol-1-one is CN1Cc2cc(OCCBr)ccc2C1=O.
What is the InChIKey of 5-(2-bromoethoxy)-2-methyl-3H-isoindol-1-one?
The InChIKey is PUHPXOHSWFLSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-13-7-8-6-9(15-5-4-12)2-3-10(8)11(13)14/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 5-(2-bromoethoxy)-2-methyl-3H-isoindol-1-one?
5-(2-bromoethoxy)-2-methyl-3H-isoindol-1-one has a molecular weight of 270.13 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethoxy)-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 168996417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).