N-(2,6-dimethyl-3-nitrophenyl)acetamide

HCID 223591

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Basic information

CAS: 5416-12-6
Standard SMILES: CC(=O)Nc1c(C)ccc([N+](=O)[O-])c1C
InChIKey: UNIUJJXVDIYVQM-UHFFFAOYSA-N
Molecular formula: C10H12N2O3
Average molar mass: 208.21 g/mol
Monoisotopic mass: 208.08479225

Names & identifiers

Preferred name: N-(2,6-dimethyl-3-nitrophenyl)acetamide
IUPAC: N-(2,6-dimethyl-3-nitrophenyl)acetamide
English name: NSC 11344
Molecular formula: C10H12N2O3
Molecular weight: 208.21

Names & synonyms

N-(2,6-dimethyl-3-nitrophenyl)acetamide5416-12-6N-Acetyl-3-nitro-2,6-dimethylanilineNSC 11344MLS002638205MFCD031980423'-Nitro-2',6'-acetoxylidide; N-(2,6-Dimethyl-3-nitrophenyl)acetamide; N-Acetyl-2,6-dimethyl-3-nitroaniline; NSC 11344NSC11344N-Acetyl-2,6-dimethyl-3-nitroanilineSCHEMBL8293656CHEMBL2131796DTXSID40279132

Show more names

3'-Nitro-2',6'-acetoxylidideAcetamide, N-(2,6-dimethyl-3-nitrophenyl)-

UNIUJJXVDIYVQM-UHFFFAOYSA-NHMS3080C21NSC-11344STL140382AKOS005232512SMR001547694SY153837N-(2,6-dimethyl-3-nitro-phenyl)acetamide

Database identifiers

CAS: 5416-12-6
PubChem CID: 223591
DTXSID: DTXSID40279132
ChEMBL: CHEMBL2131796

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 74.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 262

Physicochemical properties

Melting point: 165 °C · 165 °C(Solv: hexane (110-54-3); benzene (71-43-2))
Boiling point: 354.2 · 354.2±30.0 °C(Predicted)
Density: 1.247 · 1.247±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer
solubility: Methanol
pka: 14.22 · 14.22±0.70(Predicted)
form: Solid
color: White
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications

UsesNSC 11344 is a useful compound in the synthesis of furopyridinylaminoindazoles and imidazoles as Raf kinase inhibitors and in the synthesis of peptides, as hepatitis C virus inhibitors.