N-(4-bromo-3-nitrophenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide

C12H10BrN3O4 — CID 75440008

IUPACN-(4-bromo-3-nitrophenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)Nc2ccc(Br)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C12H10BrN3O4/c1-6-11(20-7(2)14-6)12(17)15-8-3-4-9(13)10(5-8)16(18)19/h3-5H,1-2H3,(H,15,17)
InChIKeyUPQRLYOXHUGBIF-UHFFFAOYSA-N
MW340.13 g/mol
LogP3.21
Rot. Bonds3

About N-(4-bromo-3-nitrophenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide

N-(4-bromo-3-nitrophenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide (PubChem CID 75440008) has the molecular formula C12H10BrN3O4 and a molecular weight of 340.13 g/mol. Its IUPAC name is N-(4-bromo-3-nitrophenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-nitrophenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
PubChem CID75440008
Molecular FormulaC12H10BrN3O4
Molecular Weight340.13 g/mol
Exact Mass338.99
IUPAC NameN-(4-bromo-3-nitrophenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)Nc2ccc(Br)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C12H10BrN3O4/c1-6-11(20-7(2)14-6)12(17)15-8-3-4-9(13)10(5-8)16(18)19/h3-5H,1-2H3,(H,15,17)
InChIKeyUPQRLYOXHUGBIF-UHFFFAOYSA-N
XLogP3.21
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.13
LogP ≤ 53.21
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

N-(4-bromo-3-chlorophenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 103824749
N-(4-amino-3-bromophenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 82861939
4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide
CID 26575484
N-(3-chloro-4-methylphenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 4142231
methyl N-(4-bromo-3-nitrophenyl)carbamate
CID 116656693
N-(4-bromo-3-nitrophenyl)-5-(methylamino)pyridine-2-carboxamide
CID 104641755
2,4-dimethyl-N-(4-methyl-3-sulfamoylphenyl)-1,3-oxazole-5-carboxamide
CID 79164756
4-bromo-N-(3-chloro-4-methylphenyl)-3-nitrobenzamide
CID 26087185
N-(4-bromo-3-nitrophenyl)-4-fluoro-2-methylbenzamide
CID 115883996
N-(2-bromo-5-iodophenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 113249343
propan-2-yl N-(4-bromo-3-nitrophenyl)carbamate
CID 116656691
6-amino-N-(4-bromo-3-nitrophenyl)pyridazine-3-carboxamide
CID 79767632

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-nitrophenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-(4-bromo-3-nitrophenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide (CID 75440008) is N-(4-bromo-3-nitrophenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-(4-bromo-3-nitrophenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-(4-bromo-3-nitrophenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide is Cc1nc(C)c(C(=O)Nc2ccc(Br)c([N+](=O)[O-])c2)o1.
What is the InChIKey of N-(4-bromo-3-nitrophenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The InChIKey is UPQRLYOXHUGBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O4/c1-6-11(20-7(2)14-6)12(17)15-8-3-4-9(13)10(5-8)16(18)19/h3-5H,1-2H3,(H,15,17).
What are the key properties of N-(4-bromo-3-nitrophenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide?
N-(4-bromo-3-nitrophenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide has a molecular weight of 340.13 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-nitrophenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 75440008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).