(4S,5R)-4,5-dideuterio-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole

C9H8N2O3 — CID 101036321

IUPAC(4S,5R)-4,5-dideuterio-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole
SMILES[2H][C@H]1ON=C(c2ccc([N+](=O)[O-])cc2)[C@@H]1[2H]
InChIInChI=1S/C9H8N2O3/c12-11(13)8-3-1-7(2-4-8)9-5-6-14-10-9/h1-4H,5-6H2/i5D,6D/t5-,6-/m1/s1
InChIKeyVGXUSRMIOTXWCB-TZYORUCZSA-N
MW194.19 g/mol
LogP1.72
Rot. Bonds2

About (4S,5R)-4,5-dideuterio-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole

(4S,5R)-4,5-dideuterio-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole (PubChem CID 101036321) has the molecular formula C9H8N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is (4S,5R)-4,5-dideuterio-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(4S,5R)-4,5-dideuterio-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole
PubChem CID101036321
Molecular FormulaC9H8N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name(4S,5R)-4,5-dideuterio-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole
SMILES[2H][C@H]1ON=C(c2ccc([N+](=O)[O-])cc2)[C@@H]1[2H]
InChIInChI=1S/C9H8N2O3/c12-11(13)8-3-1-7(2-4-8)9-5-6-14-10-9/h1-4H,5-6H2/i5D,6D/t5-,6-/m1/s1
InChIKeyVGXUSRMIOTXWCB-TZYORUCZSA-N
XLogP1.72
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.72
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-tert-butyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole
CID 141299123
1-nitro-4-(4-nitrophenyl)benzene;piperazine
CID 175101984
5-(4-bromophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole
CID 172553236
methyl 5-(aminomethyl)-3-(4-nitrophenyl)-4H-1,2-oxazole-5-carboxylate
CID 82371696
3-methyl-4-(4-nitrophenyl)-1,2,5-oxadiazole
CID 13144101
(5R)-3,5-bis(4-nitrophenyl)-4,5-dihydro-1H-pyrazole
CID 100816860
CID 59711141
CID 59711141
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
4-(4-nitrophenyl)oxadiazole
CID 18950797
4-nitropyridine;hydrate
CID 132647818
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
(5S)-3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole
CID 6931937

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4,5-dideuterio-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of (4S,5R)-4,5-dideuterio-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole (CID 101036321) is (4S,5R)-4,5-dideuterio-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (4S,5R)-4,5-dideuterio-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (4S,5R)-4,5-dideuterio-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole is [2H][C@H]1ON=C(c2ccc([N+](=O)[O-])cc2)[C@@H]1[2H].
What is the InChIKey of (4S,5R)-4,5-dideuterio-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is VGXUSRMIOTXWCB-TZYORUCZSA-N. The full InChI is InChI=1S/C9H8N2O3/c12-11(13)8-3-1-7(2-4-8)9-5-6-14-10-9/h1-4H,5-6H2/i5D,6D/t5-,6-/m1/s1.
What are the key properties of (4S,5R)-4,5-dideuterio-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole?
(4S,5R)-4,5-dideuterio-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 194.19 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4,5-dideuterio-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 101036321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).