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(E/Z) -3-O-Methyl Entacapone

CAT: 1596-AR-E01397-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-E01397-01Size:10 Units
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CAS Number
146698-91-1
Synonyms
2-cyano-N, N-diethyl-3- (4-hydroxy-3-methoxy-5-nitrophenyl) acrylamide;2-Cyano-N, N-diethyl-3- (4-hydroxy-3-methoxy-5-nitrophenyl) -2-propenamide; (E/Z) -Entacapone 3-Methyl Ether; (E/Z) -3-O-Methyl Entacapone
Molecular Formula
C15H17N3O5
Molecular Weight
319.32
API Name
Entacapone

Chemical Information

(2Z)-2-Cyano-N,N-diethyl-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CAS Number146698-91-1
PubChem CID71207674
IUPAC Name(Z)-2-cyano-N,N-diethyl-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
Molecular FormulaC15H17N3O5
Molecular Weight319.31
XLogP2.5
Topological Polar Surface Area119
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count23
Formal Charge0
Complexity515
SMILES
CCN(CC)C(=O)/C(=C\C1=CC(=C(C(=C1)OC)O)[N+](=O)[O-])/C#N
InChI
InChI=1S/C15H17N3O5/c1-4-17(5-2)15(20)11(9-16)6-10-7-12(18(21)22)14(19)13(8-10)23-3/h6-8,19H,4-5H2,1-3H3/b11-6-
InChIKey
MAZRYCCTAIVEQP-WDZFZDKYSA-N
Chemical Structure
2D Structure
2D structure of (2Z)-2-Cyano-N,N-diethyl-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CAS: 146698-91-1
CID: 71207674
Formula: C15H17N3O5
MW: 319.31
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight319.31
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass319.11682065
Monoisotopic Mass319.11682065
Topological Polar Surface Area119 Ų
Heavy Atom Count23
Formal Charge0
Complexity515
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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