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4,5-Diethoxy-2-nitroaniline

CAT: 0926-NEA47565Size: 1000 mgDry Ice: NoHazardous: No
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CAT#:0926-NEA47565Size:1000 mg
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CAS Number
113475-65-3
MDL Number
MFCD02103697
Smiles
CCOC1=C (C=C (C (=C1) N) [N+] (=O) [O-]) OCC
Molecular Formula
C10H14N2O4
Molecular Weight
226.23 g/mol
Controlled
No

Chemical Information

4,5-Diethoxy-2-nitroaniline
CAS Number113475-65-3
PubChem CID5143949
IUPAC Name4,5-diethoxy-2-nitroaniline
Molecular FormulaC10H14N2O4
Molecular Weight226.23
XLogP2.3
Topological Polar Surface Area90.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count16
Formal Charge0
Complexity231
SMILES
CCOC1=C(C=C(C(=C1)N)[N+](=O)[O-])OCC
InChI
InChI=1S/C10H14N2O4/c1-3-15-9-5-7(11)8(12(13)14)6-10(9)16-4-2/h5-6H,3-4,11H2,1-2H3
InChIKey
FIHGCFPYSBKOTC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4,5-Diethoxy-2-nitroaniline
CAS: 113475-65-3
CID: 5143949
Formula: C10H14N2O4
MW: 226.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight226.23
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass226.09535693
Monoisotopic Mass226.09535693
Topological Polar Surface Area90.3 Ų
Heavy Atom Count16
Formal Charge0
Complexity231
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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