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2',3'-Dimethyl-6'-nitroacetanilide

CAT: 0127-OR1003608-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1003608-01Size:50 mg
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CAS Number
138330-47-9
MDL Number
MFCD00157612
Purity
95%
Smiles
CC(=O)Nc1c(C)c(C)ccc1[N+]([O-])=O

Chemical Information

2',3'-Dimethyl-6'-nitroacetanilide
CAS Number138330-47-9
PubChem CID5066538
IUPAC NameN-(2,3-dimethyl-6-nitrophenyl)acetamide
Molecular FormulaC10H12N2O3
Molecular Weight208.21
XLogP1
Topological Polar Surface Area74.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count15
Formal Charge0
Complexity262
SMILES
CC1=C(C(=C(C=C1)[N+](=O)[O-])NC(=O)C)C
InChI
InChI=1S/C10H12N2O3/c1-6-4-5-9(12(14)15)10(7(6)2)11-8(3)13/h4-5H,1-3H3,(H,11,13)
InChIKey
CZLTXJVPEMCPLP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2',3'-Dimethyl-6'-nitroacetanilide
CAS: 138330-47-9
CID: 5066538
Formula: C10H12N2O3
MW: 208.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight208.21
XLogP31
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass208.08479225
Monoisotopic Mass208.08479225
Topological Polar Surface Area74.9 Ų
Heavy Atom Count15
Formal Charge0
Complexity262
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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