2-[(5-bromo-2-methoxyphenyl)methyl]-6,7-dihydro-5H-isoindol-4-one

C16H16BrNO2 — CID 83208005

IUPAC2-[(5-bromo-2-methoxyphenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
SMILESCOc1ccc(Br)cc1Cn1cc2c(c1)C(=O)CCC2
InChIInChI=1S/C16H16BrNO2/c1-20-16-6-5-13(17)7-12(16)9-18-8-11-3-2-4-15(19)14(11)10-18/h5-8,10H,2-4,9H2,1H3
InChIKeyLGUIYCMNJCEERC-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.83
Rot. Bonds3

About 2-[(5-bromo-2-methoxyphenyl)methyl]-6,7-dihydro-5H-isoindol-4-one

2-[(5-bromo-2-methoxyphenyl)methyl]-6,7-dihydro-5H-isoindol-4-one (PubChem CID 83208005) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methyl]-6,7-dihydro-5H-isoindol-4-one.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
PubChem CID83208005
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
SMILESCOc1ccc(Br)cc1Cn1cc2c(c1)C(=O)CCC2
InChIInChI=1S/C16H16BrNO2/c1-20-16-6-5-13(17)7-12(16)9-18-8-11-3-2-4-15(19)14(11)10-18/h5-8,10H,2-4,9H2,1H3
InChIKeyLGUIYCMNJCEERC-UHFFFAOYSA-N
XLogP3.83
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(5-bromo-2-methoxyphenyl)methyl]-6,7-dihydro-5H-isoindol-4-one with MolForge

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Related Compounds

1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-2,6-dione
CID 54970604
methyl 4-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzoate
CID 83207496
1-[(5-bromo-2-methoxyphenyl)methyl]azetidine
CID 130159732
2-[(5-bromothiophen-2-yl)methyl]-6,7-dihydro-5H-isoindol-4-one
CID 83208412
3-[(5-bromo-2-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 17428005
1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-3-yl]ethanone
CID 79106520
4-[(5-bromo-2-methoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one
CID 134498952
1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 62874011
1-[(5-bromo-2-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonitrile
CID 116837942
2-[(2-methyl-3-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
CID 83210011
1-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]pyrrolidine-2,5-dione
CID 2663779
1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-3-yl]propan-1-ol
CID 79105735

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl]-6,7-dihydro-5H-isoindol-4-one?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl]-6,7-dihydro-5H-isoindol-4-one (CID 83208005) is 2-[(5-bromo-2-methoxyphenyl)methyl]-6,7-dihydro-5H-isoindol-4-one.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methyl]-6,7-dihydro-5H-isoindol-4-one?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methyl]-6,7-dihydro-5H-isoindol-4-one is COc1ccc(Br)cc1Cn1cc2c(c1)C(=O)CCC2.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methyl]-6,7-dihydro-5H-isoindol-4-one?
The InChIKey is LGUIYCMNJCEERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-20-16-6-5-13(17)7-12(16)9-18-8-11-3-2-4-15(19)14(11)10-18/h5-8,10H,2-4,9H2,1H3.
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methyl]-6,7-dihydro-5H-isoindol-4-one?
2-[(5-bromo-2-methoxyphenyl)methyl]-6,7-dihydro-5H-isoindol-4-one has a molecular weight of 334.21 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methyl]-6,7-dihydro-5H-isoindol-4-one is sourced from PubChem (CID 83208005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).