2-[[2-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methyl]isoindole-1,3-dione

C17H14BrNO4 — CID 58245694

IUPAC2-[[2-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methyl]isoindole-1,3-dione
SMILESCOc1cc(Br)c(CN2C(=O)c3ccccc3C2=O)cc1CO
InChIInChI=1S/C17H14BrNO4/c1-23-15-7-14(18)10(6-11(15)9-20)8-19-16(21)12-4-2-3-5-13(12)17(19)22/h2-7,20H,8-9H2,1H3
InChIKeyGABCPJPJGQUGOV-UHFFFAOYSA-N
MW376.21 g/mol
LogP2.75
Rot. Bonds4

About 2-[[2-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methyl]isoindole-1,3-dione

2-[[2-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methyl]isoindole-1,3-dione (PubChem CID 58245694) has the molecular formula C17H14BrNO4 and a molecular weight of 376.21 g/mol. Its IUPAC name is 2-[[2-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[2-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methyl]isoindole-1,3-dione
PubChem CID58245694
Molecular FormulaC17H14BrNO4
Molecular Weight376.21 g/mol
Exact Mass375.01
IUPAC Name2-[[2-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methyl]isoindole-1,3-dione
SMILESCOc1cc(Br)c(CN2C(=O)c3ccccc3C2=O)cc1CO
InChIInChI=1S/C17H14BrNO4/c1-23-15-7-14(18)10(6-11(15)9-20)8-19-16(21)12-4-2-3-5-13(12)17(19)22/h2-7,20H,8-9H2,1H3
InChIKeyGABCPJPJGQUGOV-UHFFFAOYSA-N
XLogP2.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
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

1,4-bis(bromomethyl)-2,5-dimethoxybenzene;2-[[4-(bromomethyl)-2,5-dimethoxyphenyl]methyl]isoindole-1,3-dione
CID 160888133
2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]isoindole-1,3-dione
CID 162236502
2-[(2-bromo-3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
CID 47061601
2-[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]isoindole-1,3-dione
CID 168517518
(4,5-dibromo-2-methoxyphenyl)methanol
CID 118601977
2-[(2-fluoro-3-methoxyphenyl)methyl]isoindole-1,3-dione
CID 59479327
7-[[2-(hydroxymethyl)phenyl]methyl]-18-[(2-methoxyphenyl)methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 89298856
2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dimethylphenyl]methyl]isoindole-1,3-dione
CID 5094148
2-benzyl-5,6-dimethoxyisoindole-1,3-dione
CID 91665603
2-[[3-bromo-4-(3-oxobutyl)phenyl]methyl]isoindole-1,3-dione
CID 58092112
2-[(2,5-dibromothiophen-3-yl)methyl]isoindole-1,3-dione
CID 10692408
2-bromo-4-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylbenzonitrile
CID 10641895

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[2-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methyl]isoindole-1,3-dione (CID 58245694) is 2-[[2-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[2-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[2-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methyl]isoindole-1,3-dione is COc1cc(Br)c(CN2C(=O)c3ccccc3C2=O)cc1CO.
What is the InChIKey of 2-[[2-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methyl]isoindole-1,3-dione?
The InChIKey is GABCPJPJGQUGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO4/c1-23-15-7-14(18)10(6-11(15)9-20)8-19-16(21)12-4-2-3-5-13(12)17(19)22/h2-7,20H,8-9H2,1H3.
What are the key properties of 2-[[2-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methyl]isoindole-1,3-dione?
2-[[2-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methyl]isoindole-1,3-dione has a molecular weight of 376.21 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 58245694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).