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

C20H17N3O7 — CID 7732556

IUPAC(3aR,6aS)-3-(2,4-dimethoxyphenyl)-5-(2-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(C2=NO[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4C)C(=O)[C@H]23)c(OC)c1
InChIInChI=1S/C20H17N3O7/c1-10-13(5-4-6-14(10)23(26)27)22-19(24)16-17(21-30-18(16)20(22)25)12-8-7-11(28-2)9-15(12)29-3/h4-9,16,18H,1-3H3/t16-,18+/m1/s1
InChIKeyCRTQVYUERQDKLA-AEFFLSMTSA-N
MW411.37 g/mol
LogP2.21
Rot. Bonds5

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

(3aR,6aS)-3-(2,4-dimethoxyphenyl)-5-(2-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7732556) has the molecular formula C20H17N3O7 and a molecular weight of 411.37 g/mol. Its IUPAC name is (3aR,6aS)-3-(2,4-dimethoxyphenyl)-5-(2-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-3-(2,4-dimethoxyphenyl)-5-(2-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID7732556
Molecular FormulaC20H17N3O7
Molecular Weight411.37 g/mol
Exact Mass411.11
IUPAC Name(3aR,6aS)-3-(2,4-dimethoxyphenyl)-5-(2-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(C2=NO[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4C)C(=O)[C@H]23)c(OC)c1
InChIInChI=1S/C20H17N3O7/c1-10-13(5-4-6-14(10)23(26)27)22-19(24)16-17(21-30-18(16)20(22)25)12-8-7-11(28-2)9-15(12)29-3/h4-9,16,18H,1-3H3/t16-,18+/m1/s1
InChIKeyCRTQVYUERQDKLA-AEFFLSMTSA-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

3-(2,3-dimethoxyphenyl)-5-(2-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4896136
(3aS,6aS)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98198426
(3aR,6aR)-5-(2,5-dichlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 92542127
(3aS,6aR)-5-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98198436
5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3389776
5-(2-methoxy-5-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3407910
(3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7660506
(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)-3-(2,3-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98379707
(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
(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
(3aS,6aR)-5-(2-methyl-4-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98456729

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-(2,4-dimethoxyphenyl)-5-(2-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (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) is (3aR,6aS)-3-(2,4-dimethoxyphenyl)-5-(2-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-3-(2,4-dimethoxyphenyl)-5-(2-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aR,6aS)-3-(2,4-dimethoxyphenyl)-5-(2-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc(C2=NO[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4C)C(=O)[C@H]23)c(OC)c1.
What is the InChIKey of (3aR,6aS)-3-(2,4-dimethoxyphenyl)-5-(2-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is CRTQVYUERQDKLA-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H17N3O7/c1-10-13(5-4-6-14(10)23(26)27)22-19(24)16-17(21-30-18(16)20(22)25)12-8-7-11(28-2)9-15(12)29-3/h4-9,16,18H,1-3H3/t16-,18+/m1/s1.
What are the key properties of (3aR,6aS)-3-(2,4-dimethoxyphenyl)-5-(2-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aR,6aS)-3-(2,4-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 (3aR,6aS)-3-(2,4-dimethoxyphenyl)-5-(2-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7732556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).