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

C16H10BrN3O3 — CID 7714770

IUPAC(3aS,6aS)-5-(4-bromophenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@H]2C(c3cccnc3)=NO[C@@H]2C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C16H10BrN3O3/c17-10-3-5-11(6-4-10)20-15(21)12-13(9-2-1-7-18-8-9)19-23-14(12)16(20)22/h1-8,12,14H/t12-,14-/m0/s1
InChIKeyAQJDONKHRHTKHS-JSGCOSHPSA-N
MW372.18 g/mol
LogP2.14
Rot. Bonds2

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

(3aS,6aS)-5-(4-bromophenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7714770) has the molecular formula C16H10BrN3O3 and a molecular weight of 372.18 g/mol. Its IUPAC name is (3aS,6aS)-5-(4-bromophenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-5-(4-bromophenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID7714770
Molecular FormulaC16H10BrN3O3
Molecular Weight372.18 g/mol
Exact Mass370.99
IUPAC Name(3aS,6aS)-5-(4-bromophenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@H]2C(c3cccnc3)=NO[C@@H]2C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C16H10BrN3O3/c17-10-3-5-11(6-4-10)20-15(21)12-13(9-2-1-7-18-8-9)19-23-14(12)16(20)22/h1-8,12,14H/t12-,14-/m0/s1
InChIKeyAQJDONKHRHTKHS-JSGCOSHPSA-N
XLogP2.14
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.18
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aS)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98198424
(3aS,6aS)-5-(3,5-dichlorophenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7732517
(3aS,6aR)-3-(4-bromophenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27815821
(3aR,6aS)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11909255
(3aR,6aS)-3-(4-bromophenyl)-5-(3-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7403490
(3aS,6aR)-5-(4-bromophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6557049
(3aS,6aS)-5-(2,4-dimethylphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98198429
(3aS,6aS)-3-(4-bromophenyl)-5-(4-butoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98420091
(3aS,6aR)-3,5-bis(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6546665
3-(4-bromophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4971627
(3aR,6aR)-3-(4-methylphenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98218781
(3aR,6aS)-3-(4-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7707902

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(4-bromophenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aS,6aS)-5-(4-bromophenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7714770) is (3aS,6aS)-5-(4-bromophenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-5-(4-bromophenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-5-(4-bromophenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@H]2C(c3cccnc3)=NO[C@@H]2C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of (3aS,6aS)-5-(4-bromophenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is AQJDONKHRHTKHS-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H10BrN3O3/c17-10-3-5-11(6-4-10)20-15(21)12-13(9-2-1-7-18-8-9)19-23-14(12)16(20)22/h1-8,12,14H/t12-,14-/m0/s1.
What are the key properties of (3aS,6aS)-5-(4-bromophenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aS,6aS)-5-(4-bromophenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 372.18 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(4-bromophenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7714770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).