4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitrobenzamide

C13H12BrN3O4 — CID 47862981

IUPAC4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitrobenzamide
SMILESCc1noc(C)c1CNC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12BrN3O4/c1-7-10(8(2)21-16-7)6-15-13(18)9-3-4-11(14)12(5-9)17(19)20/h3-5H,6H2,1-2H3,(H,15,18)
InChIKeyGMKMFYABECYOTH-UHFFFAOYSA-N
MW354.16 g/mol
LogP2.89
Rot. Bonds4

About 4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitrobenzamide

4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitrobenzamide (PubChem CID 47862981) has the molecular formula C13H12BrN3O4 and a molecular weight of 354.16 g/mol. Its IUPAC name is 4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitrobenzamide
PubChem CID47862981
Molecular FormulaC13H12BrN3O4
Molecular Weight354.16 g/mol
Exact Mass353.00
IUPAC Name4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitrobenzamide
SMILESCc1noc(C)c1CNC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12BrN3O4/c1-7-10(8(2)21-16-7)6-15-13(18)9-3-4-11(14)12(5-9)17(19)20/h3-5H,6H2,1-2H3,(H,15,18)
InChIKeyGMKMFYABECYOTH-UHFFFAOYSA-N
XLogP2.89
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 52.89
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

3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorobenzamide
CID 103707100
4-bromo-3-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 106415790
4-bromo-N-[(2-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 63302297
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methylbenzamide
CID 47861733
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-hydroxy-4-iodobenzamide
CID 104627877
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-hydroxybenzamide
CID 79241601
4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 61052023
4-bromo-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 4885299
4-bromo-3-nitro-N-(1H-pyrazol-5-ylmethyl)benzamide
CID 61283343
4-bromo-3-nitro-N-pentylbenzamide
CID 43215239
4-bromo-N-[2-(methylsulfamoyl)ethyl]-3-nitrobenzamide
CID 106336067
3-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-nitrobenzamide
CID 79831298

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitrobenzamide (CID 47862981) is 4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitrobenzamide is Cc1noc(C)c1CNC(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitrobenzamide?
The InChIKey is GMKMFYABECYOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O4/c1-7-10(8(2)21-16-7)6-15-13(18)9-3-4-11(14)12(5-9)17(19)20/h3-5H,6H2,1-2H3,(H,15,18).
What are the key properties of 4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitrobenzamide?
4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitrobenzamide has a molecular weight of 354.16 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 47862981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).