(3aS,6aS)-5-(4-acetylphenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C19H13N3O6 — CID 98225300

IUPAC(3aS,6aS)-5-(4-acetylphenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCC(=O)c1ccc(N2C(=O)[C@H]3C(c4ccc([N+](=O)[O-])cc4)=NO[C@@H]3C2=O)cc1
InChIInChI=1S/C19H13N3O6/c1-10(23)11-2-6-13(7-3-11)21-18(24)15-16(20-28-17(15)19(21)25)12-4-8-14(9-5-12)22(26)27/h2-9,15,17H,1H3/t15-,17-/m0/s1
InChIKeyVZGFPANIASJQBY-RDJZCZTQSA-N
MW379.33 g/mol
LogP2.09
Rot. Bonds4

About (3aS,6aS)-5-(4-acetylphenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3aS,6aS)-5-(4-acetylphenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98225300) has the molecular formula C19H13N3O6 and a molecular weight of 379.33 g/mol. Its IUPAC name is (3aS,6aS)-5-(4-acetylphenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-5-(4-acetylphenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID98225300
Molecular FormulaC19H13N3O6
Molecular Weight379.33 g/mol
Exact Mass379.08
IUPAC Name(3aS,6aS)-5-(4-acetylphenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCC(=O)c1ccc(N2C(=O)[C@H]3C(c4ccc([N+](=O)[O-])cc4)=NO[C@@H]3C2=O)cc1
InChIInChI=1S/C19H13N3O6/c1-10(23)11-2-6-13(7-3-11)21-18(24)15-16(20-28-17(15)19(21)25)12-4-8-14(9-5-12)22(26)27/h2-9,15,17H,1H3/t15-,17-/m0/s1
InChIKeyVZGFPANIASJQBY-RDJZCZTQSA-N
XLogP2.09
TPSA119.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aS,6aR)-5-(4-bromophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6557049
(3aS,6aR)-5-(3-chlorophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98453072
(3aS,6aS)-3-(4-nitrobenzoyl)-5-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27884294
(3aR,6aS)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7509906
(3aR,6aR)-5-(3-fluorophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7214936
5-(2-methyl-4-nitrophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3852100
[4-[(3aS,6aS)-3-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate
CID 98222455
(3aS,6aR)-5-(2,4-dimethylphenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1420872
(3aR,6aR)-3-(4-nitrophenyl)-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 26916823
(3aR,6aR)-3-(4-methylphenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98218781
(3aS,6aR)-3,5-bis(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6546665
(3aR,6aS)-5-(4-acetylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7472306

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(4-acetylphenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aS,6aS)-5-(4-acetylphenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98225300) is (3aS,6aS)-5-(4-acetylphenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-5-(4-acetylphenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-5-(4-acetylphenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is CC(=O)c1ccc(N2C(=O)[C@H]3C(c4ccc([N+](=O)[O-])cc4)=NO[C@@H]3C2=O)cc1.
What is the InChIKey of (3aS,6aS)-5-(4-acetylphenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is VZGFPANIASJQBY-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H13N3O6/c1-10(23)11-2-6-13(7-3-11)21-18(24)15-16(20-28-17(15)19(21)25)12-4-8-14(9-5-12)22(26)27/h2-9,15,17H,1H3/t15-,17-/m0/s1.
What are the key properties of (3aS,6aS)-5-(4-acetylphenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aS,6aS)-5-(4-acetylphenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 379.33 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(4-acetylphenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98225300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).