(3aS,5R,6R,7aS)-5,6-dibromo-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C16H18Br2N2O2 — CID 11874972

IUPAC(3aS,5R,6R,7aS)-5,6-dibromo-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc(NCN2C(=O)[C@H]3C[C@@H](Br)[C@H](Br)C[C@@H]3C2=O)cc1
InChIInChI=1S/C16H18Br2N2O2/c1-9-2-4-10(5-3-9)19-8-20-15(21)11-6-13(17)14(18)7-12(11)16(20)22/h2-5,11-14,19H,6-8H2,1H3/t11-,12-,13+,14+/m0/s1
InChIKeyKETRWIWMEJCIJV-IGQOVBAYSA-N
MW430.14 g/mol
LogP3.29
Rot. Bonds3

About (3aS,5R,6R,7aS)-5,6-dibromo-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,5R,6R,7aS)-5,6-dibromo-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 11874972) has the molecular formula C16H18Br2N2O2 and a molecular weight of 430.14 g/mol. Its IUPAC name is (3aS,5R,6R,7aS)-5,6-dibromo-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,5R,6R,7aS)-5,6-dibromo-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID11874972
Molecular FormulaC16H18Br2N2O2
Molecular Weight430.14 g/mol
Exact Mass427.97
IUPAC Name(3aS,5R,6R,7aS)-5,6-dibromo-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc(NCN2C(=O)[C@H]3C[C@@H](Br)[C@H](Br)C[C@@H]3C2=O)cc1
InChIInChI=1S/C16H18Br2N2O2/c1-9-2-4-10(5-3-9)19-8-20-15(21)11-6-13(17)14(18)7-12(11)16(20)22/h2-5,11-14,19H,6-8H2,1H3/t11-,12-,13+,14+/m0/s1
InChIKeyKETRWIWMEJCIJV-IGQOVBAYSA-N
XLogP3.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.14
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,5R,6R,7aS)-5,6-dibromo-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

(3aR,7aR)-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7034706
(1R,2R,6S,7S)-4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 713647
2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3114411
(3aS,7aS)-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 749567
2-[[4-(4-bromophenoxy)anilino]methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 4090511
(3aR,7aS)-2-[(4-chloroanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 28624001
(3aR,7aS)-2-[(4-methoxyanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 749597
(3aR,7aR)-2-[(3,4-dimethylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 749596
(3aR,7aR)-2-[(4-methoxyanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2247597
2-[(3-chloro-4-methylanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2925900
(3aR,5S,6S,7aR)-5,6-dibromo-2-[4-(4-methylphenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124717686
(1R,2R,6S,7R)-4-[(4-bromoanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 20575687

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6R,7aS)-5,6-dibromo-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,5R,6R,7aS)-5,6-dibromo-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 11874972) is (3aS,5R,6R,7aS)-5,6-dibromo-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,5R,6R,7aS)-5,6-dibromo-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,5R,6R,7aS)-5,6-dibromo-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1ccc(NCN2C(=O)[C@H]3C[C@@H](Br)[C@H](Br)C[C@@H]3C2=O)cc1.
What is the InChIKey of (3aS,5R,6R,7aS)-5,6-dibromo-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is KETRWIWMEJCIJV-IGQOVBAYSA-N. The full InChI is InChI=1S/C16H18Br2N2O2/c1-9-2-4-10(5-3-9)19-8-20-15(21)11-6-13(17)14(18)7-12(11)16(20)22/h2-5,11-14,19H,6-8H2,1H3/t11-,12-,13+,14+/m0/s1.
What are the key properties of (3aS,5R,6R,7aS)-5,6-dibromo-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,5R,6R,7aS)-5,6-dibromo-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 430.14 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6R,7aS)-5,6-dibromo-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 11874972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).