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

C18H13N3O5 — CID 7509906

IUPAC(3aR,6aS)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1ccc(N2C(=O)[C@@H]3C(c4cccc([N+](=O)[O-])c4)=NO[C@@H]3C2=O)cc1
InChIInChI=1S/C18H13N3O5/c1-10-5-7-12(8-6-10)20-17(22)14-15(19-26-16(14)18(20)23)11-3-2-4-13(9-11)21(24)25/h2-9,14,16H,1H3/t14-,16+/m1/s1
InChIKeyKDUOFNLMQJKNAU-ZBFHGGJFSA-N
MW351.32 g/mol
LogP2.20
Rot. Bonds3

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

(3aR,6aS)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7509906) has the molecular formula C18H13N3O5 and a molecular weight of 351.32 g/mol. Its IUPAC name is (3aR,6aS)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID7509906
Molecular FormulaC18H13N3O5
Molecular Weight351.32 g/mol
Exact Mass351.09
IUPAC Name(3aR,6aS)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1ccc(N2C(=O)[C@@H]3C(c4cccc([N+](=O)[O-])c4)=NO[C@@H]3C2=O)cc1
InChIInChI=1S/C18H13N3O5/c1-10-5-7-12(8-6-10)20-17(22)14-15(19-26-16(14)18(20)23)11-3-2-4-13(9-11)21(24)25/h2-9,14,16H,1H3/t14-,16+/m1/s1
InChIKeyKDUOFNLMQJKNAU-ZBFHGGJFSA-N
XLogP2.20
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aR,6aS)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7509906) is (3aR,6aS)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aR,6aS)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccc(N2C(=O)[C@@H]3C(c4cccc([N+](=O)[O-])c4)=NO[C@@H]3C2=O)cc1.
What is the InChIKey of (3aR,6aS)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is KDUOFNLMQJKNAU-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H13N3O5/c1-10-5-7-12(8-6-10)20-17(22)14-15(19-26-16(14)18(20)23)11-3-2-4-13(9-11)21(24)25/h2-9,14,16H,1H3/t14-,16+/m1/s1.
What are the key properties of (3aR,6aS)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aR,6aS)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 351.32 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7509906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).