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Nifekalant Impurity 5

CAT: 1299-RM-N163005-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-N163005-01Size:10 mg
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CAS Number
2071357-57-6
Synonyms
N- (2-hydroxyethyl) -3- (3-nitrophenyl) propanamide
Molecular Formula
C11H14N2O4
Molecular Weight
238.24
Target Alternative Name
Nifekalant
Product Name Synonym
N- (2-hydroxyethyl) -3- (3-nitrophenyl) propanamide

Chemical Information

N-(2-hydroxyethyl)-3-(3-nitrophenyl)propanamide
CAS Number2071357-57-6
PubChem CID112346467
IUPAC NameN-(2-hydroxyethyl)-3-(3-nitrophenyl)propanamide
Molecular FormulaC11H14N2O4
Molecular Weight238.24
XLogP0.6
Topological Polar Surface Area95.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count17
Formal Charge0
Complexity265
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])CCC(=O)NCCO
InChI
InChI=1S/C11H14N2O4/c14-7-6-12-11(15)5-4-9-2-1-3-10(8-9)13(16)17/h1-3,8,14H,4-7H2,(H,12,15)
InChIKey
AGIUFMDVOCQKKV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(2-hydroxyethyl)-3-(3-nitrophenyl)propanamide
CAS: 2071357-57-6
CID: 112346467
Formula: C11H14N2O4
MW: 238.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight238.24
XLogP30.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass238.09535693
Monoisotopic Mass238.09535693
Topological Polar Surface Area95.2 Ų
Heavy Atom Count17
Formal Charge0
Complexity265
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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