dimethyl (3aR,9R,9aS)-9-bromo-2-methyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate

C17H18BrNO5 — CID 162403000

IUPACdimethyl (3aR,9R,9aS)-9-bromo-2-methyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)c2ccccc2[C@H](Br)[C@@H]2CN(C)C(=O)[C@H]21
InChIInChI=1S/C17H18BrNO5/c1-19-8-10-12(14(19)20)17(15(21)23-2,16(22)24-3)11-7-5-4-6-9(11)13(10)18/h4-7,10,12-13H,8H2,1-3H3/t10-,12+,13+/m1/s1
InChIKeyGWPVEEKGEZYQOH-WXHSDQCUSA-N
MW396.24 g/mol
LogP1.42
Rot. Bonds2

About dimethyl (3aR,9R,9aS)-9-bromo-2-methyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate

dimethyl (3aR,9R,9aS)-9-bromo-2-methyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate (PubChem CID 162403000) has the molecular formula C17H18BrNO5 and a molecular weight of 396.24 g/mol. Its IUPAC name is dimethyl (3aR,9R,9aS)-9-bromo-2-methyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,9R,9aS)-9-bromo-2-methyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate
PubChem CID162403000
Molecular FormulaC17H18BrNO5
Molecular Weight396.24 g/mol
Exact Mass395.04
IUPAC Namedimethyl (3aR,9R,9aS)-9-bromo-2-methyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)c2ccccc2[C@H](Br)[C@@H]2CN(C)C(=O)[C@H]21
InChIInChI=1S/C17H18BrNO5/c1-19-8-10-12(14(19)20)17(15(21)23-2,16(22)24-3)11-7-5-4-6-9(11)13(10)18/h4-7,10,12-13H,8H2,1-3H3/t10-,12+,13+/m1/s1
InChIKeyGWPVEEKGEZYQOH-WXHSDQCUSA-N
XLogP1.42
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,9R,9aS)-9-bromo-2-methyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate?
The IUPAC name of dimethyl (3aR,9R,9aS)-9-bromo-2-methyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate (CID 162403000) is dimethyl (3aR,9R,9aS)-9-bromo-2-methyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,9R,9aS)-9-bromo-2-methyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate?
The canonical SMILES for dimethyl (3aR,9R,9aS)-9-bromo-2-methyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate is COC(=O)C1(C(=O)OC)c2ccccc2[C@H](Br)[C@@H]2CN(C)C(=O)[C@H]21.
What is the InChIKey of dimethyl (3aR,9R,9aS)-9-bromo-2-methyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate?
The InChIKey is GWPVEEKGEZYQOH-WXHSDQCUSA-N. The full InChI is InChI=1S/C17H18BrNO5/c1-19-8-10-12(14(19)20)17(15(21)23-2,16(22)24-3)11-7-5-4-6-9(11)13(10)18/h4-7,10,12-13H,8H2,1-3H3/t10-,12+,13+/m1/s1.
What are the key properties of dimethyl (3aR,9R,9aS)-9-bromo-2-methyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate?
dimethyl (3aR,9R,9aS)-9-bromo-2-methyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate has a molecular weight of 396.24 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,9R,9aS)-9-bromo-2-methyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate is sourced from PubChem (CID 162403000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).