(7R,7aR)-7-(4-nitrophenyl)-1,3,4,5,7,7a-hexahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium

C11H13N2O4+ — CID 6935181

IUPAC(7R,7aR)-7-(4-nitrophenyl)-1,3,4,5,7,7a-hexahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium
SMILESO=[N+]([O-])c1ccc([C@H]2OC[NH+]3COC[C@H]23)cc1
InChIInChI=1S/C11H12N2O4/c14-13(15)9-3-1-8(2-4-9)11-10-5-16-6-12(10)7-17-11/h1-4,10-11H,5-7H2/p+1/t10-,11-/m1/s1
InChIKeyDBDXAJVSKWAGLH-GHMZBOCLSA-O
MW237.23 g/mol
LogP-0.14
Rot. Bonds2

About (7R,7aR)-7-(4-nitrophenyl)-1,3,4,5,7,7a-hexahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium

(7R,7aR)-7-(4-nitrophenyl)-1,3,4,5,7,7a-hexahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium (PubChem CID 6935181) has the molecular formula C11H13N2O4+ and a molecular weight of 237.23 g/mol. Its IUPAC name is (7R,7aR)-7-(4-nitrophenyl)-1,3,4,5,7,7a-hexahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium.

Molecular Properties

Compound Name(7R,7aR)-7-(4-nitrophenyl)-1,3,4,5,7,7a-hexahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium
PubChem CID6935181
Molecular FormulaC11H13N2O4+
Molecular Weight237.23 g/mol
Exact Mass237.09
IUPAC Name(7R,7aR)-7-(4-nitrophenyl)-1,3,4,5,7,7a-hexahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium
SMILESO=[N+]([O-])c1ccc([C@H]2OC[NH+]3COC[C@H]23)cc1
InChIInChI=1S/C11H12N2O4/c14-13(15)9-3-1-8(2-4-9)11-10-5-16-6-12(10)7-17-11/h1-4,10-11H,5-7H2/p+1/t10-,11-/m1/s1
InChIKeyDBDXAJVSKWAGLH-GHMZBOCLSA-O
XLogP-0.14
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(4R,5S)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
CID 670521
7-(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole
CID 3745519
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
(1S,3S,4S,7R)-11-methyl-3-(4-nitrophenyl)-2,6-dioxa-11-azoniatricyclo[5.3.1.04,11]undecane
CID 23246296
2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
CID 2921539
(2S,4S,5R)-2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
CID 702804
(2S,4S,5S)-4-(4-nitrophenyl)-2-oxo-1,3,2-dioxathian-5-amine
CID 11892078
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane
CID 131850091
2-(4-nitrophenyl)-3-propan-2-yloxirane
CID 175233760
[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanol
CID 15678237

Frequently Asked Questions

What is the IUPAC name of (7R,7aR)-7-(4-nitrophenyl)-1,3,4,5,7,7a-hexahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium?
The IUPAC name of (7R,7aR)-7-(4-nitrophenyl)-1,3,4,5,7,7a-hexahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium (CID 6935181) is (7R,7aR)-7-(4-nitrophenyl)-1,3,4,5,7,7a-hexahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium.
What is the SMILES notation for (7R,7aR)-7-(4-nitrophenyl)-1,3,4,5,7,7a-hexahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium?
The canonical SMILES for (7R,7aR)-7-(4-nitrophenyl)-1,3,4,5,7,7a-hexahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium is O=[N+]([O-])c1ccc([C@H]2OC[NH+]3COC[C@H]23)cc1.
What is the InChIKey of (7R,7aR)-7-(4-nitrophenyl)-1,3,4,5,7,7a-hexahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium?
The InChIKey is DBDXAJVSKWAGLH-GHMZBOCLSA-O. The full InChI is InChI=1S/C11H12N2O4/c14-13(15)9-3-1-8(2-4-9)11-10-5-16-6-12(10)7-17-11/h1-4,10-11H,5-7H2/p+1/t10-,11-/m1/s1.
What are the key properties of (7R,7aR)-7-(4-nitrophenyl)-1,3,4,5,7,7a-hexahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium?
(7R,7aR)-7-(4-nitrophenyl)-1,3,4,5,7,7a-hexahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium has a molecular weight of 237.23 g/mol, XLogP of -0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,7aR)-7-(4-nitrophenyl)-1,3,4,5,7,7a-hexahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium is sourced from PubChem (CID 6935181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).