(3S,4R)-2,5-dimethyl-3a-nitro-3,4-diphenyl-4,6a-dihydro-3H-[1,2]oxazolo[4,5-d][1,2]oxazole

C18H19N3O4 — CID 13127066

IUPAC(3S,4R)-2,5-dimethyl-3a-nitro-3,4-diphenyl-4,6a-dihydro-3H-[1,2]oxazolo[4,5-d][1,2]oxazole
SMILESCN1OC2ON(C)[C@H](c3ccccc3)C2([N+](=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C18H19N3O4/c1-19-15(13-9-5-3-6-10-13)18(21(22)23)16(14-11-7-4-8-12-14)20(2)25-17(18)24-19/h3-12,15-17H,1-2H3/t15-,16+,17?,18?
InChIKeyMVGQVGNYBZTJHF-OQSMONGASA-N
MW341.37 g/mol
LogP2.56
Rot. Bonds3

About (3S,4R)-2,5-dimethyl-3a-nitro-3,4-diphenyl-4,6a-dihydro-3H-[1,2]oxazolo[4,5-d][1,2]oxazole

(3S,4R)-2,5-dimethyl-3a-nitro-3,4-diphenyl-4,6a-dihydro-3H-[1,2]oxazolo[4,5-d][1,2]oxazole (PubChem CID 13127066) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is (3S,4R)-2,5-dimethyl-3a-nitro-3,4-diphenyl-4,6a-dihydro-3H-[1,2]oxazolo[4,5-d][1,2]oxazole.

Molecular Properties

Compound Name(3S,4R)-2,5-dimethyl-3a-nitro-3,4-diphenyl-4,6a-dihydro-3H-[1,2]oxazolo[4,5-d][1,2]oxazole
PubChem CID13127066
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name(3S,4R)-2,5-dimethyl-3a-nitro-3,4-diphenyl-4,6a-dihydro-3H-[1,2]oxazolo[4,5-d][1,2]oxazole
SMILESCN1OC2ON(C)[C@H](c3ccccc3)C2([N+](=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C18H19N3O4/c1-19-15(13-9-5-3-6-10-13)18(21(22)23)16(14-11-7-4-8-12-14)20(2)25-17(18)24-19/h3-12,15-17H,1-2H3/t15-,16+,17?,18?
InChIKeyMVGQVGNYBZTJHF-OQSMONGASA-N
XLogP2.56
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.56
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'}

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Related Compounds

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CID 13127067
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CID 87259774
(3R)-1,2,2-trimethyl-3-phenylaziridine
CID 99770138
[(1S,2R)-2-nitro-2-[(1R,2S)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168607
[(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168606
3,4-dimethyl-5-nitro-6-phenyl-1,6-dihydropyrimidin-2-one
CID 2831696
(6R)-3,4-dimethyl-5-nitro-6-phenyl-1,6-dihydropyrimidin-2-one
CID 746944
(2R,3S,4R)-3,4-dimethyl-3-nitro-2-phenyloxane
CID 11368336
1,2,2-trimethyl-3-(4-nitrophenyl)aziridine
CID 162398179
(4S,5R)-2,2,4-trimethyl-3-methylidene-4-nitro-5-phenyloxolane
CID 102299695
1,1',3-trimethyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 4892595
2-methyl-8-nitro-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 14571110

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2,5-dimethyl-3a-nitro-3,4-diphenyl-4,6a-dihydro-3H-[1,2]oxazolo[4,5-d][1,2]oxazole?
The IUPAC name of (3S,4R)-2,5-dimethyl-3a-nitro-3,4-diphenyl-4,6a-dihydro-3H-[1,2]oxazolo[4,5-d][1,2]oxazole (CID 13127066) is (3S,4R)-2,5-dimethyl-3a-nitro-3,4-diphenyl-4,6a-dihydro-3H-[1,2]oxazolo[4,5-d][1,2]oxazole.
What is the SMILES notation for (3S,4R)-2,5-dimethyl-3a-nitro-3,4-diphenyl-4,6a-dihydro-3H-[1,2]oxazolo[4,5-d][1,2]oxazole?
The canonical SMILES for (3S,4R)-2,5-dimethyl-3a-nitro-3,4-diphenyl-4,6a-dihydro-3H-[1,2]oxazolo[4,5-d][1,2]oxazole is CN1OC2ON(C)[C@H](c3ccccc3)C2([N+](=O)[O-])[C@@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-2,5-dimethyl-3a-nitro-3,4-diphenyl-4,6a-dihydro-3H-[1,2]oxazolo[4,5-d][1,2]oxazole?
The InChIKey is MVGQVGNYBZTJHF-OQSMONGASA-N. The full InChI is InChI=1S/C18H19N3O4/c1-19-15(13-9-5-3-6-10-13)18(21(22)23)16(14-11-7-4-8-12-14)20(2)25-17(18)24-19/h3-12,15-17H,1-2H3/t15-,16+,17?,18?.
What are the key properties of (3S,4R)-2,5-dimethyl-3a-nitro-3,4-diphenyl-4,6a-dihydro-3H-[1,2]oxazolo[4,5-d][1,2]oxazole?
(3S,4R)-2,5-dimethyl-3a-nitro-3,4-diphenyl-4,6a-dihydro-3H-[1,2]oxazolo[4,5-d][1,2]oxazole has a molecular weight of 341.37 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2,5-dimethyl-3a-nitro-3,4-diphenyl-4,6a-dihydro-3H-[1,2]oxazolo[4,5-d][1,2]oxazole is sourced from PubChem (CID 13127066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).