(4S,5R)-5-ethyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole

C11H12N2O3 — CID 7073339

IUPAC(4S,5R)-5-ethyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
SMILESCC[C@H]1ON=C(c2ccccc2)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O3/c1-2-9-11(13(14)15)10(12-16-9)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3/t9-,11-/m1/s1
InChIKeyRHJVAXCZJRZNJS-MWLCHTKSSA-N
MW220.23 g/mol
LogP1.84
Rot. Bonds3

About (4S,5R)-5-ethyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole

(4S,5R)-5-ethyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole (PubChem CID 7073339) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is (4S,5R)-5-ethyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(4S,5R)-5-ethyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
PubChem CID7073339
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name(4S,5R)-5-ethyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
SMILESCC[C@H]1ON=C(c2ccccc2)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O3/c1-2-9-11(13(14)15)10(12-16-9)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3/t9-,11-/m1/s1
InChIKeyRHJVAXCZJRZNJS-MWLCHTKSSA-N
XLogP1.84
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.84
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-ethyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole?
The IUPAC name of (4S,5R)-5-ethyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole (CID 7073339) is (4S,5R)-5-ethyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (4S,5R)-5-ethyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (4S,5R)-5-ethyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole is CC[C@H]1ON=C(c2ccccc2)[C@@H]1[N+](=O)[O-].
What is the InChIKey of (4S,5R)-5-ethyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole?
The InChIKey is RHJVAXCZJRZNJS-MWLCHTKSSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-2-9-11(13(14)15)10(12-16-9)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3/t9-,11-/m1/s1.
What are the key properties of (4S,5R)-5-ethyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole?
(4S,5R)-5-ethyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole has a molecular weight of 220.23 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-ethyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 7073339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).