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

C18H12N4O7 — CID 98456729

IUPAC(3aS,6aR)-5-(2-methyl-4-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2C(c3cccc([N+](=O)[O-])c3)=NO[C@H]2C1=O
InChIInChI=1S/C18H12N4O7/c1-9-7-12(22(27)28)5-6-13(9)20-17(23)14-15(19-29-16(14)18(20)24)10-3-2-4-11(8-10)21(25)26/h2-8,14,16H,1H3/t14-,16+/m0/s1
InChIKeyPNCQIGDHZKWVGG-GOEBONIOSA-N
MW396.32 g/mol
LogP2.10
Rot. Bonds4

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

(3aS,6aR)-5-(2-methyl-4-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98456729) has the molecular formula C18H12N4O7 and a molecular weight of 396.32 g/mol. Its IUPAC name is (3aS,6aR)-5-(2-methyl-4-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-5-(2-methyl-4-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID98456729
Molecular FormulaC18H12N4O7
Molecular Weight396.32 g/mol
Exact Mass396.07
IUPAC Name(3aS,6aR)-5-(2-methyl-4-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2C(c3cccc([N+](=O)[O-])c3)=NO[C@H]2C1=O
InChIInChI=1S/C18H12N4O7/c1-9-7-12(22(27)28)5-6-13(9)20-17(23)14-15(19-29-16(14)18(20)24)10-3-2-4-11(8-10)21(25)26/h2-8,14,16H,1H3/t14-,16+/m0/s1
InChIKeyPNCQIGDHZKWVGG-GOEBONIOSA-N
XLogP2.10
TPSA145.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 52.10
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,6aR)-5-(2-methyl-5-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98511444
5-(2-methyl-4-nitrophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3852100
5-(2-methoxy-5-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3407910
(3aS,6aR)-5-(2,4-dimethylphenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1420872
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
(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
[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,6aS)-3-(2,4-dichlorophenyl)-5-(2-methyl-5-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1422317
(3aS,6aR)-5-(3-chlorophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98453072
(3aS,6aS)-5-(2,4-dimethylphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98198429

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(2-methyl-4-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aS,6aR)-5-(2-methyl-4-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98456729) is (3aS,6aR)-5-(2-methyl-4-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-5-(2-methyl-4-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aS,6aR)-5-(2-methyl-4-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2C(c3cccc([N+](=O)[O-])c3)=NO[C@H]2C1=O.
What is the InChIKey of (3aS,6aR)-5-(2-methyl-4-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is PNCQIGDHZKWVGG-GOEBONIOSA-N. The full InChI is InChI=1S/C18H12N4O7/c1-9-7-12(22(27)28)5-6-13(9)20-17(23)14-15(19-29-16(14)18(20)24)10-3-2-4-11(8-10)21(25)26/h2-8,14,16H,1H3/t14-,16+/m0/s1.
What are the key properties of (3aS,6aR)-5-(2-methyl-4-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aS,6aR)-5-(2-methyl-4-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 396.32 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(2-methyl-4-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98456729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).