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Acetone semicarbazone

CAT: 0127-OR111530Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
110-20-3
MDL Number
MFCD00014785
Purity
=95%
Smiles
CC(=NNC(=O)N)C

Chemical Information

Acetone semicarbazone
CAS Number110-20-3
PubChem CID66965
IUPAC Name(propan-2-ylideneamino)urea
Molecular FormulaC4H9N3O
Molecular Weight115.13
XLogP-0.8
Topological Polar Surface Area67.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count8
Formal Charge0
Complexity114
SMILES
CC(=NNC(=O)N)C
InChI
InChI=1S/C4H9N3O/c1-3(2)6-7-4(5)8/h1-2H3,(H3,5,7,8)
InChIKey
HQDAJGNZGNZGCO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Acetone semicarbazone
CAS: 110-20-3
CID: 66965
Formula: C4H9N3O
MW: 115.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight115.13
XLogP3-0.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass115.074561919
Monoisotopic Mass115.074561919
Topological Polar Surface Area67.5 Ų
Heavy Atom Count8
Formal Charge0
Complexity114
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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