3-(2-nitrophenyl)-5-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole

C18H18N2O3 — CID 11722914

IUPAC3-(2-nitrophenyl)-5-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole
SMILESCc1cc(C)c(C2CC(c3ccccc3[N+](=O)[O-])=NO2)c(C)c1
InChIInChI=1S/C18H18N2O3/c1-11-8-12(2)18(13(3)9-11)17-10-15(19-23-17)14-6-4-5-7-16(14)20(21)22/h4-9,17H,10H2,1-3H3
InChIKeyXEMWBOTWHLBODP-UHFFFAOYSA-N
MW310.35 g/mol
LogP4.39
Rot. Bonds3

About 3-(2-nitrophenyl)-5-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole

3-(2-nitrophenyl)-5-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole (PubChem CID 11722914) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-(2-nitrophenyl)-5-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-(2-nitrophenyl)-5-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole
PubChem CID11722914
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name3-(2-nitrophenyl)-5-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole
SMILESCc1cc(C)c(C2CC(c3ccccc3[N+](=O)[O-])=NO2)c(C)c1
InChIInChI=1S/C18H18N2O3/c1-11-8-12(2)18(13(3)9-11)17-10-15(19-23-17)14-6-4-5-7-16(14)20(21)22/h4-9,17H,10H2,1-3H3
InChIKeyXEMWBOTWHLBODP-UHFFFAOYSA-N
XLogP4.39
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 54.39
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

(5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile
CID 99993841
(5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 29078758
azetidin-1-yl-[3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 75484338
N-cyclobutyl-N-methyl-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 75519253
1,3-dimethyl-5-(2-nitrophenyl)benzene
CID 102025373
(3R)-2-methylsulfonyl-5-(2-nitrophenyl)-3-phenyl-3,4-dihydropyrazole
CID 124741976
1-(3-methylphenyl)-2-nitrobenzene
CID 12592509
2,4-dimethyl-5-(2-nitrophenyl)pyridine
CID 121389109
3-(2-nitrophenyl)-5-phenyl-4H-1,2-oxazol-5-ol
CID 10446579
1-methyl-4-(2-nitrophenyl)naphthalene
CID 66585246
3-methyl-4-(2-nitrophenyl)pyridine
CID 603571
5-methyl-4-(2-nitrophenyl)-1,2-oxazole
CID 21271820

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrophenyl)-5-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-(2-nitrophenyl)-5-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole (CID 11722914) is 3-(2-nitrophenyl)-5-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-(2-nitrophenyl)-5-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-(2-nitrophenyl)-5-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole is Cc1cc(C)c(C2CC(c3ccccc3[N+](=O)[O-])=NO2)c(C)c1.
What is the InChIKey of 3-(2-nitrophenyl)-5-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is XEMWBOTWHLBODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-11-8-12(2)18(13(3)9-11)17-10-15(19-23-17)14-6-4-5-7-16(14)20(21)22/h4-9,17H,10H2,1-3H3.
What are the key properties of 3-(2-nitrophenyl)-5-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole?
3-(2-nitrophenyl)-5-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 310.35 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenyl)-5-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 11722914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).