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2-Ethyl-2-phenylmalonamide monohydrate

CAT: 0127-OR1042468Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
80866-90-6
MDL Number
MFCD00149557
Purity
=95%
Smiles
[H]O[H].CCC(C(N)=O)(C(N)=O)C1=CC=CC=C1

Chemical Information

2-Ethyl-2-phenylmalonamide monohydrate
CAS Number80866-90-6
PubChem CID2724041
IUPAC Name2-ethyl-2-phenylpropanediamide;hydrate
Molecular FormulaC11H16N2O3
Molecular Weight224.26
Topological Polar Surface Area87.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count16
Formal Charge0
Complexity243
SMILES
CCC(C1=CC=CC=C1)(C(=O)N)C(=O)N.O
InChI
InChI=1S/C11H14N2O2.H2O/c1-2-11(9(12)14,10(13)15)8-6-4-3-5-7-8;/h3-7H,2H2,1H3,(H2,12,14)(H2,13,15);1H2
InChIKey
FZSBWHZDTUPYRX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Ethyl-2-phenylmalonamide monohydrate
CAS: 80866-90-6
CID: 2724041
Formula: C11H16N2O3
MW: 224.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight224.26
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass224.11609238
Monoisotopic Mass224.11609238
Topological Polar Surface Area87.2 Ų
Heavy Atom Count16
Formal Charge0
Complexity243
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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