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Pyrrolidin-3-one

CAT: 0127-OR61343Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0127-OR61343Size:1 Each
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CAS Number
96-42-4
MDL Number
MFCD07368170
Purity
=95%
Smiles
O=C1CCNC1

Chemical Information

Pyrrolidin-3-one
CAS Number96-42-4
PubChem CID233208
IUPAC Namepyrrolidin-3-one
Molecular FormulaC4H7NO
Molecular Weight85.10
XLogP-0.7
Topological Polar Surface Area29.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count6
Formal Charge0
Complexity69
SMILES
C1CNCC1=O
InChI
InChI=1S/C4H7NO/c6-4-1-2-5-3-4/h5H,1-3H2
InChIKey
QGKLPGKXAVVPOJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pyrrolidin-3-one
CAS: 96-42-4
CID: 233208
Formula: C4H7NO
MW: 85.10
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight85.10
XLogP3-0.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass85.052763847
Monoisotopic Mass85.052763847
Topological Polar Surface Area29.1 Ų
Heavy Atom Count6
Formal Charge0
Complexity69.9
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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