2-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide

C23H16BrN3O4 — CID 100510182

IUPAC2-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide
SMILESCc1c(NC(=O)c2ccccc2-c2ncc(-c3ccc(Br)cc3)o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H16BrN3O4/c1-14-19(7-4-8-20(14)27(29)30)26-22(28)17-5-2-3-6-18(17)23-25-13-21(31-23)15-9-11-16(24)12-10-15/h2-13H,1H3,(H,26,28)
InChIKeyYFFXMSYBNYQBIT-UHFFFAOYSA-N
MW478.30 g/mol
LogP6.24
Rot. Bonds5

About 2-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide

2-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide (PubChem CID 100510182) has the molecular formula C23H16BrN3O4 and a molecular weight of 478.30 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide
PubChem CID100510182
Molecular FormulaC23H16BrN3O4
Molecular Weight478.30 g/mol
Exact Mass477.03
IUPAC Name2-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide
SMILESCc1c(NC(=O)c2ccccc2-c2ncc(-c3ccc(Br)cc3)o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H16BrN3O4/c1-14-19(7-4-8-20(14)27(29)30)26-22(28)17-5-2-3-6-18(17)23-25-13-21(31-23)15-9-11-16(24)12-10-15/h2-13H,1H3,(H,26,28)
InChIKeyYFFXMSYBNYQBIT-UHFFFAOYSA-N
XLogP6.24
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.30
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide
CID 52730959
N-(2,3-dimethylphenyl)-2-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]benzamide
CID 100502178
2-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-N-(3,4-dimethylphenyl)benzamide
CID 100509056
2-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-N-(3-fluorophenyl)benzamide
CID 100509139
2-[5-(3-bromophenyl)-1,3-oxazol-2-yl]-N-(2-fluorophenyl)benzamide
CID 100510992
2-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-N-[(2R)-butan-2-yl]benzamide
CID 100508690
2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-(2-methylsulfanylphenyl)benzamide
CID 100506347
2-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-N-[(2R)-pentan-2-yl]benzamide
CID 100510062
2-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-N-(3-methylbutyl)benzamide
CID 100510051
2-[5-(3-methoxyphenyl)-1,3-oxazol-2-yl]-N-(2-methylphenyl)benzamide
CID 100500293
2-hydrazinyl-N-(2-methyl-3-nitrophenyl)benzamide
CID 107810341
2-(methylamino)-N-(2-methyl-3-nitrophenyl)benzamide
CID 60706284

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide?
The IUPAC name of 2-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide (CID 100510182) is 2-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide.
What is the SMILES notation for 2-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide?
The canonical SMILES for 2-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide is Cc1c(NC(=O)c2ccccc2-c2ncc(-c3ccc(Br)cc3)o2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide?
The InChIKey is YFFXMSYBNYQBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN3O4/c1-14-19(7-4-8-20(14)27(29)30)26-22(28)17-5-2-3-6-18(17)23-25-13-21(31-23)15-9-11-16(24)12-10-15/h2-13H,1H3,(H,26,28).
What are the key properties of 2-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide?
2-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide has a molecular weight of 478.30 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide is sourced from PubChem (CID 100510182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).