2-[(4-bromo-2,5-dimethoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H18BrNO4 — CID 42988070

IUPAC2-[(4-bromo-2,5-dimethoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1cc(CN2C(=O)C3CC=CCC3C2=O)c(OC)cc1Br
InChIInChI=1S/C17H18BrNO4/c1-22-14-8-13(18)15(23-2)7-10(14)9-19-16(20)11-5-3-4-6-12(11)17(19)21/h3-4,7-8,11-12H,5-6,9H2,1-2H3
InChIKeyAZHWYEGHFUKUEJ-UHFFFAOYSA-N
MW380.24 g/mol
LogP2.92
Rot. Bonds4

About 2-[(4-bromo-2,5-dimethoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[(4-bromo-2,5-dimethoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 42988070) has the molecular formula C17H18BrNO4 and a molecular weight of 380.24 g/mol. Its IUPAC name is 2-[(4-bromo-2,5-dimethoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-bromo-2,5-dimethoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID42988070
Molecular FormulaC17H18BrNO4
Molecular Weight380.24 g/mol
Exact Mass379.04
IUPAC Name2-[(4-bromo-2,5-dimethoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1cc(CN2C(=O)C3CC=CCC3C2=O)c(OC)cc1Br
InChIInChI=1S/C17H18BrNO4/c1-22-14-8-13(18)15(23-2)7-10(14)9-19-16(20)11-5-3-4-6-12(11)17(19)21/h3-4,7-8,11-12H,5-6,9H2,1-2H3
InChIKeyAZHWYEGHFUKUEJ-UHFFFAOYSA-N
XLogP2.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,5-dimethoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[(4-bromo-2,5-dimethoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 42988070) is 2-[(4-bromo-2,5-dimethoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[(4-bromo-2,5-dimethoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[(4-bromo-2,5-dimethoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1cc(CN2C(=O)C3CC=CCC3C2=O)c(OC)cc1Br.
What is the InChIKey of 2-[(4-bromo-2,5-dimethoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is AZHWYEGHFUKUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4/c1-22-14-8-13(18)15(23-2)7-10(14)9-19-16(20)11-5-3-4-6-12(11)17(19)21/h3-4,7-8,11-12H,5-6,9H2,1-2H3.
What are the key properties of 2-[(4-bromo-2,5-dimethoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[(4-bromo-2,5-dimethoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 380.24 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,5-dimethoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 42988070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).