methyl 4-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

C16H15Br2NO4 — CID 6566625

IUPACmethyl 4-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)[C@H]3C[C@@H](Br)[C@@H](Br)C[C@@H]3C2=O)cc1
InChIInChI=1S/C16H15Br2NO4/c1-23-16(22)8-2-4-9(5-3-8)19-14(20)10-6-12(17)13(18)7-11(10)15(19)21/h2-5,10-13H,6-7H2,1H3/t10-,11-,12-,13+/m0/s1
InChIKeyZAMKNSHEIWXLKP-ZDEQEGDKSA-N
MW445.11 g/mol
LogP2.90
Rot. Bonds2

About methyl 4-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

methyl 4-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (PubChem CID 6566625) has the molecular formula C16H15Br2NO4 and a molecular weight of 445.11 g/mol. Its IUPAC name is methyl 4-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
PubChem CID6566625
Molecular FormulaC16H15Br2NO4
Molecular Weight445.11 g/mol
Exact Mass442.94
IUPAC Namemethyl 4-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)[C@H]3C[C@@H](Br)[C@@H](Br)C[C@@H]3C2=O)cc1
InChIInChI=1S/C16H15Br2NO4/c1-23-16(22)8-2-4-9(5-3-8)19-14(20)10-6-12(17)13(18)7-11(10)15(19)21/h2-5,10-13H,6-7H2,1H3/t10-,11-,12-,13+/m0/s1
InChIKeyZAMKNSHEIWXLKP-ZDEQEGDKSA-N
XLogP2.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.11
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate with MolForge

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Related Compounds

methyl 4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-ethanoisoindol-2-yl)benzoate
CID 2844319
Methyl 4-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 4414625
Methyl 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate
CID 10496766
F1189-0016
CID 2731156
propan-2-yl 4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)benzoate
CID 2932659
2-(3,4-dimethylphenyl)-2-oxoethyl 4-(5,6-dibromo-1,3-dioxooctahydro-2H-isoindol-2-yl)benzoate
CID 5102443
2-Methylpropyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 765457
methyl 4-(4-methyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)benzoate
CID 4079733
propyl 4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoate
CID 1787267
ethyl 4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)benzoate
CID 2858071
methyl 2-{4-[(2-methylpropoxy)carbonyl]phenyl}-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylate
CID 1117033
4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-2-methylbenzoic acid
CID 61825806

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The IUPAC name of methyl 4-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (CID 6566625) is methyl 4-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The canonical SMILES for methyl 4-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is COC(=O)c1ccc(N2C(=O)[C@H]3C[C@@H](Br)[C@@H](Br)C[C@@H]3C2=O)cc1.
What is the InChIKey of methyl 4-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The InChIKey is ZAMKNSHEIWXLKP-ZDEQEGDKSA-N. The full InChI is InChI=1S/C16H15Br2NO4/c1-23-16(22)8-2-4-9(5-3-8)19-14(20)10-6-12(17)13(18)7-11(10)15(19)21/h2-5,10-13H,6-7H2,1H3/t10-,11-,12-,13+/m0/s1.
What are the key properties of methyl 4-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
methyl 4-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate has a molecular weight of 445.11 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 6566625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).