3-(4-bromophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C19H15BrN2O3 — CID 4971627

IUPAC3-(4-bromophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1cccc(C)c1N1C(=O)C2ON=C(c3ccc(Br)cc3)C2C1=O
InChIInChI=1S/C19H15BrN2O3/c1-10-4-3-5-11(2)16(10)22-18(23)14-15(21-25-17(14)19(22)24)12-6-8-13(20)9-7-12/h3-9,14,17H,1-2H3
InChIKeyXQLMKRDOJVEJJK-UHFFFAOYSA-N
MW399.24 g/mol
LogP3.36
Rot. Bonds2

About 3-(4-bromophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

3-(4-bromophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 4971627) has the molecular formula C19H15BrN2O3 and a molecular weight of 399.24 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID4971627
Molecular FormulaC19H15BrN2O3
Molecular Weight399.24 g/mol
Exact Mass398.03
IUPAC Name3-(4-bromophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1cccc(C)c1N1C(=O)C2ON=C(c3ccc(Br)cc3)C2C1=O
InChIInChI=1S/C19H15BrN2O3/c1-10-4-3-5-11(2)16(10)22-18(23)14-15(21-25-17(14)19(22)24)12-6-8-13(20)9-7-12/h3-9,14,17H,1-2H3
InChIKeyXQLMKRDOJVEJJK-UHFFFAOYSA-N
XLogP3.36
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 53.36
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 3-(4-bromophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 3-(4-bromophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 4971627) is 3-(4-bromophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 3-(4-bromophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 3-(4-bromophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1cccc(C)c1N1C(=O)C2ON=C(c3ccc(Br)cc3)C2C1=O.
What is the InChIKey of 3-(4-bromophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is XQLMKRDOJVEJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O3/c1-10-4-3-5-11(2)16(10)22-18(23)14-15(21-25-17(14)19(22)24)12-6-8-13(20)9-7-12/h3-9,14,17H,1-2H3.
What are the key properties of 3-(4-bromophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
3-(4-bromophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 399.24 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 4971627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).