7-(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole

C11H12N2O4 — CID 3745519

IUPAC7-(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole
SMILESO=[N+]([O-])c1ccc(C2OCN3COCC23)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
InChIKeyDBDXAJVSKWAGLH-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.28
Rot. Bonds2

About 7-(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole

7-(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole (PubChem CID 3745519) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 7-(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole.

Molecular Properties

Compound Name7-(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole
PubChem CID3745519
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name7-(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole
SMILESO=[N+]([O-])c1ccc(C2OCN3COCC23)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
InChIKeyDBDXAJVSKWAGLH-UHFFFAOYSA-N
XLogP1.28
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
(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
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
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
N-methyl-3-(4-nitrophenyl)-1,3-oxazolidin-4-amine
CID 171513118
(2S,4S,5S)-4-(4-nitrophenyl)-2-oxo-1,3,2-dioxathian-5-amine
CID 11892078
(2S)-4,4-dimethyl-2-(4-nitrophenyl)-1,3-oxazolidin-3-ium
CID 7309008
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
4-(4-nitrophenyl)-1-sulfanylpiperidine
CID 175488056
2-(4-nitrophenyl)-3-propan-2-yloxirane
CID 175233760

Frequently Asked Questions

What is the IUPAC name of 7-(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole?
The IUPAC name of 7-(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole (CID 3745519) is 7-(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole.
What is the SMILES notation for 7-(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole?
The canonical SMILES for 7-(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole is O=[N+]([O-])c1ccc(C2OCN3COCC23)cc1.
What is the InChIKey of 7-(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole?
The InChIKey is DBDXAJVSKWAGLH-UHFFFAOYSA-N. 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.
What are the key properties of 7-(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole?
7-(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole has a molecular weight of 236.23 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole is sourced from PubChem (CID 3745519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).