2-methyl-4-(4-nitrophenyl)-5-phenyl-1,3-oxazole

C16H12N2O3 — CID 2801356

IUPAC2-methyl-4-(4-nitrophenyl)-5-phenyl-1,3-oxazole
SMILESCc1nc(-c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)o1
InChIInChI=1S/C16H12N2O3/c1-11-17-15(12-7-9-14(10-8-12)18(19)20)16(21-11)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyKWYARAWBLOGQHJ-UHFFFAOYSA-N
MW280.28 g/mol
LogP4.23
Rot. Bonds3

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

2-methyl-4-(4-nitrophenyl)-5-phenyl-1,3-oxazole (PubChem CID 2801356) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-methyl-4-(4-nitrophenyl)-5-phenyl-1,3-oxazole.

Molecular Properties

Compound Name2-methyl-4-(4-nitrophenyl)-5-phenyl-1,3-oxazole
PubChem CID2801356
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name2-methyl-4-(4-nitrophenyl)-5-phenyl-1,3-oxazole
SMILESCc1nc(-c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)o1
InChIInChI=1S/C16H12N2O3/c1-11-17-15(12-7-9-14(10-8-12)18(19)20)16(21-11)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyKWYARAWBLOGQHJ-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 2-methyl-4-(4-nitrophenyl)-5-phenyl-1,3-oxazole?
The IUPAC name of 2-methyl-4-(4-nitrophenyl)-5-phenyl-1,3-oxazole (CID 2801356) is 2-methyl-4-(4-nitrophenyl)-5-phenyl-1,3-oxazole.
What is the SMILES notation for 2-methyl-4-(4-nitrophenyl)-5-phenyl-1,3-oxazole?
The canonical SMILES for 2-methyl-4-(4-nitrophenyl)-5-phenyl-1,3-oxazole is Cc1nc(-c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)o1.
What is the InChIKey of 2-methyl-4-(4-nitrophenyl)-5-phenyl-1,3-oxazole?
The InChIKey is KWYARAWBLOGQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-11-17-15(12-7-9-14(10-8-12)18(19)20)16(21-11)13-5-3-2-4-6-13/h2-10H,1H3.
What are the key properties of 2-methyl-4-(4-nitrophenyl)-5-phenyl-1,3-oxazole?
2-methyl-4-(4-nitrophenyl)-5-phenyl-1,3-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 2-methyl-4-(4-nitrophenyl)-5-phenyl-1,3-oxazole is sourced from PubChem (CID 2801356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).