2-[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]isoindole-1,3-dione

C16H12BrNO4 — CID 168517518

IUPAC2-[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]isoindole-1,3-dione
SMILESCOc1cc(Br)cc(CO)c1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H12BrNO4/c1-22-13-7-10(17)6-9(8-19)14(13)18-15(20)11-4-2-3-5-12(11)16(18)21/h2-7,19H,8H2,1H3
InChIKeyMWEXLDKGYGQJOL-UHFFFAOYSA-N
MW362.18 g/mol
LogP2.75
Rot. Bonds3

About 2-[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]isoindole-1,3-dione

2-[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]isoindole-1,3-dione (PubChem CID 168517518) has the molecular formula C16H12BrNO4 and a molecular weight of 362.18 g/mol. Its IUPAC name is 2-[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]isoindole-1,3-dione
PubChem CID168517518
Molecular FormulaC16H12BrNO4
Molecular Weight362.18 g/mol
Exact Mass360.99
IUPAC Name2-[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]isoindole-1,3-dione
SMILESCOc1cc(Br)cc(CO)c1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H12BrNO4/c1-22-13-7-10(17)6-9(8-19)14(13)18-15(20)11-4-2-3-5-12(11)16(18)21/h2-7,19H,8H2,1H3
InChIKeyMWEXLDKGYGQJOL-UHFFFAOYSA-N
XLogP2.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methyl]isoindole-1,3-dione
CID 58245694
2-(2-bromo-4-fluoro-6-methoxyphenyl)isoindole-1,3-dione
CID 168519363
(5-bromo-3-methoxy-2-pyrrolidin-1-ylphenyl)methanol
CID 168513454
2-(2-methoxy-6-methylphenyl)isoindole-1,3-dione
CID 622512
2-(4-bromo-2-chloro-6-methylphenyl)isoindole-1,3-dione
CID 168516145
1,4-bis(bromomethyl)-2,5-dimethoxybenzene;2-[[4-(bromomethyl)-2,5-dimethoxyphenyl]methyl]isoindole-1,3-dione
CID 160888133
2-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]isoindole-1,3-dione
CID 168519606
2-(1,3-dioxoisoindol-2-yl)-3-methoxybenzenecarbothioamide
CID 130744618
2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]isoindole-1,3-dione
CID 162236502
2-[4-(4-bromo-2-methoxyphenoxy)butyl]isoindole-1,3-dione
CID 155920686
[1-[(5-bromo-2-methoxyphenyl)methyl]indol-3-yl]methanol
CID 66400336
5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-phenylimidazolidine-2,4-dione
CID 2925977

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]isoindole-1,3-dione (CID 168517518) is 2-[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]isoindole-1,3-dione is COc1cc(Br)cc(CO)c1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]isoindole-1,3-dione?
The InChIKey is MWEXLDKGYGQJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO4/c1-22-13-7-10(17)6-9(8-19)14(13)18-15(20)11-4-2-3-5-12(11)16(18)21/h2-7,19H,8H2,1H3.
What are the key properties of 2-[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]isoindole-1,3-dione?
2-[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]isoindole-1,3-dione has a molecular weight of 362.18 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]isoindole-1,3-dione is sourced from PubChem (CID 168517518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).