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

C18H12N4O8 — CID 3407910

IUPAC5-(2-methoxy-5-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc([N+](=O)[O-])cc1N1C(=O)C2ON=C(c3cccc([N+](=O)[O-])c3)C2C1=O
InChIInChI=1S/C18H12N4O8/c1-29-13-6-5-11(22(27)28)8-12(13)20-17(23)14-15(19-30-16(14)18(20)24)9-3-2-4-10(7-9)21(25)26/h2-8,14,16H,1H3
InChIKeyVHNIXYXGZOURIT-UHFFFAOYSA-N
MW412.31 g/mol
LogP1.80
Rot. Bonds5

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

5-(2-methoxy-5-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 3407910) has the molecular formula C18H12N4O8 and a molecular weight of 412.31 g/mol. Its IUPAC name is 5-(2-methoxy-5-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name5-(2-methoxy-5-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID3407910
Molecular FormulaC18H12N4O8
Molecular Weight412.31 g/mol
Exact Mass412.07
IUPAC Name5-(2-methoxy-5-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc([N+](=O)[O-])cc1N1C(=O)C2ON=C(c3cccc([N+](=O)[O-])c3)C2C1=O
InChIInChI=1S/C18H12N4O8/c1-29-13-6-5-11(22(27)28)8-12(13)20-17(23)14-15(19-30-16(14)18(20)24)9-3-2-4-10(7-9)21(25)26/h2-8,14,16H,1H3
InChIKeyVHNIXYXGZOURIT-UHFFFAOYSA-N
XLogP1.80
TPSA154.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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,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-(2-methyl-4-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98456729
3,5-bis(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3406143
(3aR,6aS)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7509906
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-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-(2,4-dimethylphenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1420872
(3aR,6aR)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27806646
(3aR,6aR)-3-(4-nitrophenyl)-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 26916823
(3aS,6aS)-3-(2,4-dichlorophenyl)-5-(2-methyl-5-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1422317

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxy-5-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 5-(2-methoxy-5-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 3407910) is 5-(2-methoxy-5-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 5-(2-methoxy-5-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 5-(2-methoxy-5-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc([N+](=O)[O-])cc1N1C(=O)C2ON=C(c3cccc([N+](=O)[O-])c3)C2C1=O.
What is the InChIKey of 5-(2-methoxy-5-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is VHNIXYXGZOURIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O8/c1-29-13-6-5-11(22(27)28)8-12(13)20-17(23)14-15(19-30-16(14)18(20)24)9-3-2-4-10(7-9)21(25)26/h2-8,14,16H,1H3.
What are the key properties of 5-(2-methoxy-5-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
5-(2-methoxy-5-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 412.31 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-5-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 3407910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).