2-(2-methylphenyl)-5-(3-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C25H21N3O5 — CID 23824387

IUPAC2-(2-methylphenyl)-5-(3-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1cccc(N2C(=O)C3ON(c4ccccc4C)C(c4cccc([N+](=O)[O-])c4)C3C2=O)c1
InChIInChI=1S/C25H21N3O5/c1-15-7-5-10-18(13-15)26-24(29)21-22(17-9-6-11-19(14-17)28(31)32)27(33-23(21)25(26)30)20-12-4-3-8-16(20)2/h3-14,21-23H,1-2H3
InChIKeyHMBLBHBSOVAKKU-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.26
Rot. Bonds4

About 2-(2-methylphenyl)-5-(3-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

2-(2-methylphenyl)-5-(3-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 23824387) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is 2-(2-methylphenyl)-5-(3-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name2-(2-methylphenyl)-5-(3-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID23824387
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name2-(2-methylphenyl)-5-(3-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1cccc(N2C(=O)C3ON(c4ccccc4C)C(c4cccc([N+](=O)[O-])c4)C3C2=O)c1
InChIInChI=1S/C25H21N3O5/c1-15-7-5-10-18(13-15)26-24(29)21-22(17-9-6-11-19(14-17)28(31)32)27(33-23(21)25(26)30)20-12-4-3-8-16(20)2/h3-14,21-23H,1-2H3
InChIKeyHMBLBHBSOVAKKU-UHFFFAOYSA-N
XLogP4.26
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.26
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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Related Compounds

(3S,3aR,6aR)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51492075
3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3312508
(3S,3aR,6aR)-5-(2-methylphenyl)-2-(3-nitrophenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124770250
(3R,3aS,6aS)-5-(3-methylphenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51527995
(3S,3aS,6aS)-5-(2-methylphenyl)-3-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51528272
(3R,3aS,6aS)-2-(2-methylphenyl)-5-(3-nitrophenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124721926
2-(2-methylphenyl)-5-(3-nitrophenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2918112
ethyl 2-[2-(2-methylphenyl)-3-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
CID 23848160
(3R,3aS,6aS)-3-(4-methylphenyl)-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6580169
(3S,3aR,6aS)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1384659
(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6551816
(3S,3aR,6aR)-2-(3-nitrophenyl)-3,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98358407

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-5-(3-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 2-(2-methylphenyl)-5-(3-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 23824387) is 2-(2-methylphenyl)-5-(3-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 2-(2-methylphenyl)-5-(3-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 2-(2-methylphenyl)-5-(3-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1cccc(N2C(=O)C3ON(c4ccccc4C)C(c4cccc([N+](=O)[O-])c4)C3C2=O)c1.
What is the InChIKey of 2-(2-methylphenyl)-5-(3-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is HMBLBHBSOVAKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-15-7-5-10-18(13-15)26-24(29)21-22(17-9-6-11-19(14-17)28(31)32)27(33-23(21)25(26)30)20-12-4-3-8-16(20)2/h3-14,21-23H,1-2H3.
What are the key properties of 2-(2-methylphenyl)-5-(3-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
2-(2-methylphenyl)-5-(3-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 443.46 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-5-(3-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 23824387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).