(4S)-5,5-dimethyl-4-nitro-3-phenyl-4H-1,2-oxazole

C11H12N2O3 — CID 7348293

IUPAC(4S)-5,5-dimethyl-4-nitro-3-phenyl-4H-1,2-oxazole
SMILESCC1(C)ON=C(c2ccccc2)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O3/c1-11(2)10(13(14)15)9(12-16-11)8-6-4-3-5-7-8/h3-7,10H,1-2H3/t10-/m0/s1
InChIKeyQFENGDMXCZZCNK-JTQLQIEISA-N
MW220.23 g/mol
LogP1.84
Rot. Bonds2

About (4S)-5,5-dimethyl-4-nitro-3-phenyl-4H-1,2-oxazole

(4S)-5,5-dimethyl-4-nitro-3-phenyl-4H-1,2-oxazole (PubChem CID 7348293) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is (4S)-5,5-dimethyl-4-nitro-3-phenyl-4H-1,2-oxazole.

Molecular Properties

Compound Name(4S)-5,5-dimethyl-4-nitro-3-phenyl-4H-1,2-oxazole
PubChem CID7348293
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name(4S)-5,5-dimethyl-4-nitro-3-phenyl-4H-1,2-oxazole
SMILESCC1(C)ON=C(c2ccccc2)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O3/c1-11(2)10(13(14)15)9(12-16-11)8-6-4-3-5-7-8/h3-7,10H,1-2H3/t10-/m0/s1
InChIKeyQFENGDMXCZZCNK-JTQLQIEISA-N
XLogP1.84
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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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Related Compounds

5,5-dimethyl-3,4-dinitro-4H-1,2-oxazole
CID 119096919
(4S,5R)-5-methyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
CID 7073343
(4S,5R)-5-ethyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
CID 7073339
(4R,5R)-4-(4-methoxyphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
CID 14638130
(4S,5S)-3-methyl-4-nitro-5-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-4H-1,2-oxazole
CID 57331022
6-methyl-4-(4-nitrophenyl)-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene
CID 3427687
(4S,5S)-4-(3-methylphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
CID 22215581
1-[(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]ethanone
CID 9101965
5-(4-iodophenyl)-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
CID 23267242
4-(4-nitrophenyl)-6,6-diphenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene
CID 4315247
(1R,5S)-4-(4-nitrophenyl)-6,6-diphenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene
CID 11898404
5,6-dimethyl-3a-nitro-3-phenyl-7,7a-dihydro-4H-1,2-benzoxazole
CID 15272839

Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-dimethyl-4-nitro-3-phenyl-4H-1,2-oxazole?
The IUPAC name of (4S)-5,5-dimethyl-4-nitro-3-phenyl-4H-1,2-oxazole (CID 7348293) is (4S)-5,5-dimethyl-4-nitro-3-phenyl-4H-1,2-oxazole.
What is the SMILES notation for (4S)-5,5-dimethyl-4-nitro-3-phenyl-4H-1,2-oxazole?
The canonical SMILES for (4S)-5,5-dimethyl-4-nitro-3-phenyl-4H-1,2-oxazole is CC1(C)ON=C(c2ccccc2)[C@@H]1[N+](=O)[O-].
What is the InChIKey of (4S)-5,5-dimethyl-4-nitro-3-phenyl-4H-1,2-oxazole?
The InChIKey is QFENGDMXCZZCNK-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12N2O3/c1-11(2)10(13(14)15)9(12-16-11)8-6-4-3-5-7-8/h3-7,10H,1-2H3/t10-/m0/s1.
What are the key properties of (4S)-5,5-dimethyl-4-nitro-3-phenyl-4H-1,2-oxazole?
(4S)-5,5-dimethyl-4-nitro-3-phenyl-4H-1,2-oxazole has a molecular weight of 220.23 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-dimethyl-4-nitro-3-phenyl-4H-1,2-oxazole is sourced from PubChem (CID 7348293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).