5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2-oxazole

C16H12N2O3 — CID 139215074

IUPAC5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2-oxazole
SMILESCc1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)no2)cc1
InChIInChI=1S/C16H12N2O3/c1-11-2-4-13(5-3-11)16-10-15(17-21-16)12-6-8-14(9-7-12)18(19)20/h2-10H,1H3
InChIKeyIASMEWZSAMPKDG-UHFFFAOYSA-N
MW280.28 g/mol
LogP4.23
Rot. Bonds3

About 5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2-oxazole

5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2-oxazole (PubChem CID 139215074) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2-oxazole
PubChem CID139215074
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2-oxazole
SMILESCc1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)no2)cc1
InChIInChI=1S/C16H12N2O3/c1-11-2-4-13(5-3-11)16-10-15(17-21-16)12-6-8-14(9-7-12)18(19)20/h2-10H,1H3
InChIKeyIASMEWZSAMPKDG-UHFFFAOYSA-N
XLogP4.23
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 54.23
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 5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2-oxazole?
The IUPAC name of 5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2-oxazole (CID 139215074) is 5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2-oxazole.
What is the SMILES notation for 5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2-oxazole?
The canonical SMILES for 5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2-oxazole is Cc1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)no2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2-oxazole?
The InChIKey is IASMEWZSAMPKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-11-2-4-13(5-3-11)16-10-15(17-21-16)12-6-8-14(9-7-12)18(19)20/h2-10H,1H3.
What are the key properties of 5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2-oxazole?
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2-oxazole has a molecular weight of 280.28 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2-oxazole is sourced from PubChem (CID 139215074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).