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4'-Formyl-2'-nitroacetanilide

CAT: 0127-OR310363-01Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0127-OR310363-01Size:500 mg
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CAS Number
51818-98-5
Synonyms
N- (4-Formyl-2-nitrophenyl) acetamide, 4-Acetamido-3-nitrobenzaldehyde
MDL Number
MFCD00092015
Purity
=95%
Smiles
CC(=O)Nc1ccc(C=O)cc1[N+](=O)[O-]

Chemical Information

N-(4-formyl-2-nitrophenyl)acetamide
CAS Number51818-98-5
PubChem CID291355
IUPAC NameN-(4-formyl-2-nitrophenyl)acetamide
Molecular FormulaC9H8N2O4
Molecular Weight208.17
XLogP0.6
Topological Polar Surface Area92
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count15
Formal Charge0
Complexity274
SMILES
CC(=O)NC1=C(C=C(C=C1)C=O)[N+](=O)[O-]
InChI
InChI=1S/C9H8N2O4/c1-6(13)10-8-3-2-7(5-12)4-9(8)11(14)15/h2-5H,1H3,(H,10,13)
InChIKey
CNCOWQRMRJIFOH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(4-formyl-2-nitrophenyl)acetamide
CAS: 51818-98-5
CID: 291355
Formula: C9H8N2O4
MW: 208.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight208.17
XLogP30.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass208.04840674
Monoisotopic Mass208.04840674
Topological Polar Surface Area92 Ų
Heavy Atom Count15
Formal Charge0
Complexity274
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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