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

C20H17N3O7 — CID 4896136

IUPAC3-(2,3-dimethoxyphenyl)-5-(2-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1cccc(C2=NOC3C(=O)N(c4cccc([N+](=O)[O-])c4C)C(=O)C23)c1OC
InChIInChI=1S/C20H17N3O7/c1-10-12(7-5-8-13(10)23(26)27)22-19(24)15-16(21-30-18(15)20(22)25)11-6-4-9-14(28-2)17(11)29-3/h4-9,15,18H,1-3H3
InChIKeyUWXKKHUMNBVSTH-UHFFFAOYSA-N
MW411.37 g/mol
LogP2.21
Rot. Bonds5

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

3-(2,3-dimethoxyphenyl)-5-(2-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 4896136) has the molecular formula C20H17N3O7 and a molecular weight of 411.37 g/mol. Its IUPAC name is 3-(2,3-dimethoxyphenyl)-5-(2-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name3-(2,3-dimethoxyphenyl)-5-(2-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID4896136
Molecular FormulaC20H17N3O7
Molecular Weight411.37 g/mol
Exact Mass411.11
IUPAC Name3-(2,3-dimethoxyphenyl)-5-(2-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1cccc(C2=NOC3C(=O)N(c4cccc([N+](=O)[O-])c4C)C(=O)C23)c1OC
InChIInChI=1S/C20H17N3O7/c1-10-12(7-5-8-13(10)23(26)27)22-19(24)15-16(21-30-18(15)20(22)25)11-6-4-9-14(28-2)17(11)29-3/h4-9,15,18H,1-3H3
InChIKeyUWXKKHUMNBVSTH-UHFFFAOYSA-N
XLogP2.21
TPSA120.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 52.21
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)-3-(2,4-dimethoxyphenyl)-5-(2-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7732556
(3aS,6aR)-3-(2,3-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98379707
(3aR,6aS)-3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7660376
(3aS,6aS)-5-(5-chloro-2-methoxyphenyl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 40713519
5-(2,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4891832
5-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4889604
3-(2,3-dimethoxyphenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4895033
(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 666976
(3aR,6aS)-5-(3-chloro-4-fluorophenyl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11913395
5-(2-methoxy-5-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3407910
(3aR,6aS)-5-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7707686
1-(2-methoxyphenyl)-2-methyl-3-nitrobenzene
CID 10868487

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethoxyphenyl)-5-(2-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 3-(2,3-dimethoxyphenyl)-5-(2-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 4896136) is 3-(2,3-dimethoxyphenyl)-5-(2-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 3-(2,3-dimethoxyphenyl)-5-(2-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 3-(2,3-dimethoxyphenyl)-5-(2-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1cccc(C2=NOC3C(=O)N(c4cccc([N+](=O)[O-])c4C)C(=O)C23)c1OC.
What is the InChIKey of 3-(2,3-dimethoxyphenyl)-5-(2-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is UWXKKHUMNBVSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O7/c1-10-12(7-5-8-13(10)23(26)27)22-19(24)15-16(21-30-18(15)20(22)25)11-6-4-9-14(28-2)17(11)29-3/h4-9,15,18H,1-3H3.
What are the key properties of 3-(2,3-dimethoxyphenyl)-5-(2-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
3-(2,3-dimethoxyphenyl)-5-(2-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 411.37 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethoxyphenyl)-5-(2-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 4896136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).