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

C17H10N4O7 — CID 3406143

IUPAC3,5-bis(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1C2ON=C(c3cccc([N+](=O)[O-])c3)C2C(=O)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H10N4O7/c22-16-13-14(9-3-1-5-11(7-9)20(24)25)18-28-15(13)17(23)19(16)10-4-2-6-12(8-10)21(26)27/h1-8,13,15H
InChIKeyVWWLKROYCVMWQW-UHFFFAOYSA-N
MW382.29 g/mol
LogP1.80
Rot. Bonds4

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

3,5-bis(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 3406143) has the molecular formula C17H10N4O7 and a molecular weight of 382.29 g/mol. Its IUPAC name is 3,5-bis(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name3,5-bis(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID3406143
Molecular FormulaC17H10N4O7
Molecular Weight382.29 g/mol
Exact Mass382.05
IUPAC Name3,5-bis(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1C2ON=C(c3cccc([N+](=O)[O-])c3)C2C(=O)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H10N4O7/c22-16-13-14(9-3-1-5-11(7-9)20(24)25)18-28-15(13)17(23)19(16)10-4-2-6-12(8-10)21(26)27/h1-8,13,15H
InChIKeyVWWLKROYCVMWQW-UHFFFAOYSA-N
XLogP1.80
TPSA145.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(3aR,6aS)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7509906
(3aS,6aR)-5-naphthalen-2-yl-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98454445
(3aR,6aS)-5-naphthalen-2-yl-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7479796
(3aS,6aR)-5-(2-methyl-4-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98456729
(3aR,6aR)-5-(2-methyl-5-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98511444
(3aS,6aR)-5-(3-chlorophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98453072
[4-[(3aS,6aS)-3-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate
CID 98222455
(3aR,6aR)-5-(3-fluorophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7214936
5-(2-methoxy-5-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3407910
(3aS,6aR)-5-(4-bromophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6557049
5-(2-methyl-4-nitrophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3852100
(3aS,6aR)-3-(naphthalene-1-carbonyl)-5-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7056072

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 3,5-bis(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 3406143) is 3,5-bis(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 3,5-bis(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 3,5-bis(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1C2ON=C(c3cccc([N+](=O)[O-])c3)C2C(=O)N1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-bis(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is VWWLKROYCVMWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4O7/c22-16-13-14(9-3-1-5-11(7-9)20(24)25)18-28-15(13)17(23)19(16)10-4-2-6-12(8-10)21(26)27/h1-8,13,15H.
What are the key properties of 3,5-bis(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
3,5-bis(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 382.29 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 3406143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).