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

C23H15ClN4O7 — CID 97301439

IUPAC(3S,3aR,6aS)-2-(4-chlorophenyl)-5-(3-nitrophenyl)-3-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@H]2[C@H](ON(c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)C(=O)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H15ClN4O7/c24-14-6-10-15(11-7-14)26-20(13-4-8-16(9-5-13)27(31)32)19-21(35-26)23(30)25(22(19)29)17-2-1-3-18(12-17)28(33)34/h1-12,19-21H/t19-,20-,21+/m1/s1
InChIKeyNHZSTDKVUILCCA-NJYVYQBISA-N
MW494.85 g/mol
LogP4.21
Rot. Bonds5

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

(3S,3aR,6aS)-2-(4-chlorophenyl)-5-(3-nitrophenyl)-3-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 97301439) has the molecular formula C23H15ClN4O7 and a molecular weight of 494.85 g/mol. Its IUPAC name is (3S,3aR,6aS)-2-(4-chlorophenyl)-5-(3-nitrophenyl)-3-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aR,6aS)-2-(4-chlorophenyl)-5-(3-nitrophenyl)-3-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID97301439
Molecular FormulaC23H15ClN4O7
Molecular Weight494.85 g/mol
Exact Mass494.06
IUPAC Name(3S,3aR,6aS)-2-(4-chlorophenyl)-5-(3-nitrophenyl)-3-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@H]2[C@H](ON(c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)C(=O)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H15ClN4O7/c24-14-6-10-15(11-7-14)26-20(13-4-8-16(9-5-13)27(31)32)19-21(35-26)23(30)25(22(19)29)17-2-1-3-18(12-17)28(33)34/h1-12,19-21H/t19-,20-,21+/m1/s1
InChIKeyNHZSTDKVUILCCA-NJYVYQBISA-N
XLogP4.21
TPSA136.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.85
LogP ≤ 54.21
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

5-(3-nitrophenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23822408
5-(3-chlorophenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23761281
(3S,3aR,6aS)-5-(4-chlorophenyl)-3-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1423827
(3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-5-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98131704
(3S,3aR,6aR)-2-(4-chlorophenyl)-5-(3-methoxyphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124817238
(3R,3aR,6aR)-2-(4-chlorophenyl)-5-(3-methoxyphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124524773
(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
(3R,3aR,6aR)-3-(4-hydroxyphenyl)-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51525624
(3S,3aR,6aS)-3,5-bis(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6557365
(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
(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,3aR,6aR)-3-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124770558

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS)-2-(4-chlorophenyl)-5-(3-nitrophenyl)-3-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aR,6aS)-2-(4-chlorophenyl)-5-(3-nitrophenyl)-3-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 97301439) is (3S,3aR,6aS)-2-(4-chlorophenyl)-5-(3-nitrophenyl)-3-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aR,6aS)-2-(4-chlorophenyl)-5-(3-nitrophenyl)-3-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aR,6aS)-2-(4-chlorophenyl)-5-(3-nitrophenyl)-3-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@H]2[C@H](ON(c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)C(=O)N1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3S,3aR,6aS)-2-(4-chlorophenyl)-5-(3-nitrophenyl)-3-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is NHZSTDKVUILCCA-NJYVYQBISA-N. The full InChI is InChI=1S/C23H15ClN4O7/c24-14-6-10-15(11-7-14)26-20(13-4-8-16(9-5-13)27(31)32)19-21(35-26)23(30)25(22(19)29)17-2-1-3-18(12-17)28(33)34/h1-12,19-21H/t19-,20-,21+/m1/s1.
What are the key properties of (3S,3aR,6aS)-2-(4-chlorophenyl)-5-(3-nitrophenyl)-3-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aR,6aS)-2-(4-chlorophenyl)-5-(3-nitrophenyl)-3-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 494.85 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aS)-2-(4-chlorophenyl)-5-(3-nitrophenyl)-3-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 97301439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).