2-[(2-bromo-3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione

C17H14BrNO4 — CID 47061601

IUPAC2-[(2-bromo-3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2=O)c(Br)c1OC
InChIInChI=1S/C17H14BrNO4/c1-22-13-8-7-10(14(18)15(13)23-2)9-19-16(20)11-5-3-4-6-12(11)17(19)21/h3-8H,9H2,1-2H3
InChIKeyMZFROVOFWBEUSU-UHFFFAOYSA-N
MW376.21 g/mol
LogP3.26
Rot. Bonds4

About 2-[(2-bromo-3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione

2-[(2-bromo-3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione (PubChem CID 47061601) has the molecular formula C17H14BrNO4 and a molecular weight of 376.21 g/mol. Its IUPAC name is 2-[(2-bromo-3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2-bromo-3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
PubChem CID47061601
Molecular FormulaC17H14BrNO4
Molecular Weight376.21 g/mol
Exact Mass375.01
IUPAC Name2-[(2-bromo-3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2=O)c(Br)c1OC
InChIInChI=1S/C17H14BrNO4/c1-22-13-8-7-10(14(18)15(13)23-2)9-19-16(20)11-5-3-4-6-12(11)17(19)21/h3-8H,9H2,1-2H3
InChIKeyMZFROVOFWBEUSU-UHFFFAOYSA-N
XLogP3.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2-bromo-3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione (CID 47061601) is 2-[(2-bromo-3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2-bromo-3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2-bromo-3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione is COc1ccc(CN2C(=O)c3ccccc3C2=O)c(Br)c1OC.
What is the InChIKey of 2-[(2-bromo-3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione?
The InChIKey is MZFROVOFWBEUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO4/c1-22-13-8-7-10(14(18)15(13)23-2)9-19-16(20)11-5-3-4-6-12(11)17(19)21/h3-8H,9H2,1-2H3.
What are the key properties of 2-[(2-bromo-3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione?
2-[(2-bromo-3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione has a molecular weight of 376.21 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 47061601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).