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3-Hydroxypentanedinitrile

CAT: 1299-RG-H052413-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RG-H052413-03Size:50 mg
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CAS Number
13880-89-2
Synonyms
3-hydroxypentanedinitrile
Molecular Formula
C5H6N2O
Molecular Weight
110.11
Product Name Synonym
3-hydroxypentanedinitrile

Chemical Information

1,3-Dicyano-2-propanol

a substrate mimic of halohydrin hydrogen-halide-lyase

CAS Number13880-89-2
PubChem CID361762
IUPAC Name3-hydroxypentanedinitrile
Molecular FormulaC5H6N2O
Molecular Weight110.11
XLogP-1
Topological Polar Surface Area67.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count8
Formal Charge0
Complexity128
SMILES
C(C#N)C(CC#N)O
InChI
InChI=1S/C5H6N2O/c6-3-1-5(8)2-4-7/h5,8H,1-2H2
InChIKey
NMFITULDMUZCQD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,3-Dicyano-2-propanol
CAS: 13880-89-2
CID: 361762
Formula: C5H6N2O
MW: 110.11
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight110.11
XLogP3-1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass110.048012819
Monoisotopic Mass110.048012819
Topological Polar Surface Area67.8 Ų
Heavy Atom Count8
Formal Charge0
Complexity128
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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