2-(3,5-dinitrophenyl)-4,5-dihydro-1,3-oxazole

C9H7N3O5 — CID 71421159

IUPAC2-(3,5-dinitrophenyl)-4,5-dihydro-1,3-oxazole
SMILESO=[N+]([O-])c1cc(C2=NCCO2)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H7N3O5/c13-11(14)7-3-6(9-10-1-2-17-9)4-8(5-7)12(15)16/h3-5H,1-2H2
InChIKeyXOKOOTOMAHQURM-UHFFFAOYSA-N
MW237.17 g/mol
LogP1.28
Rot. Bonds3

About 2-(3,5-dinitrophenyl)-4,5-dihydro-1,3-oxazole

2-(3,5-dinitrophenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 71421159) has the molecular formula C9H7N3O5 and a molecular weight of 237.17 g/mol. Its IUPAC name is 2-(3,5-dinitrophenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-(3,5-dinitrophenyl)-4,5-dihydro-1,3-oxazole
PubChem CID71421159
Molecular FormulaC9H7N3O5
Molecular Weight237.17 g/mol
Exact Mass237.04
IUPAC Name2-(3,5-dinitrophenyl)-4,5-dihydro-1,3-oxazole
SMILESO=[N+]([O-])c1cc(C2=NCCO2)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H7N3O5/c13-11(14)7-3-6(9-10-1-2-17-9)4-8(5-7)12(15)16/h3-5H,1-2H2
InChIKeyXOKOOTOMAHQURM-UHFFFAOYSA-N
XLogP1.28
TPSA107.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.17
LogP ≤ 51.28
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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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dinitrophenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-(3,5-dinitrophenyl)-4,5-dihydro-1,3-oxazole (CID 71421159) is 2-(3,5-dinitrophenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-(3,5-dinitrophenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-(3,5-dinitrophenyl)-4,5-dihydro-1,3-oxazole is O=[N+]([O-])c1cc(C2=NCCO2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3,5-dinitrophenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is XOKOOTOMAHQURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O5/c13-11(14)7-3-6(9-10-1-2-17-9)4-8(5-7)12(15)16/h3-5H,1-2H2.
What are the key properties of 2-(3,5-dinitrophenyl)-4,5-dihydro-1,3-oxazole?
2-(3,5-dinitrophenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 237.17 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dinitrophenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 71421159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).