but-3-en-2-ol cyanide

C5H8NO- — CID 161161961

IUPACbut-3-en-2-ol cyanide
SMILESC=CC(C)O.[C-]#N
InChIInChI=1S/C4H8O.CN/c1-3-4(2)5;1-2/h3-5H,1H2,2H3;/q;-1
InChIKeyUQAOCCIVYGLNRN-UHFFFAOYSA-N
MW98.12 g/mol
LogP0.65
Rot. Bonds1

About but-3-en-2-ol cyanide

but-3-en-2-ol cyanide (PubChem CID 161161961) has the molecular formula C5H8NO- and a molecular weight of 98.12 g/mol. Its IUPAC name is but-3-en-2-ol cyanide.

Molecular Properties

Compound Namebut-3-en-2-ol cyanide
PubChem CID161161961
Molecular FormulaC5H8NO-
Molecular Weight98.12 g/mol
Exact Mass98.06
IUPAC Namebut-3-en-2-ol cyanide
SMILESC=CC(C)O.[C-]#N
InChIInChI=1S/C4H8O.CN/c1-3-4(2)5;1-2/h3-5H,1H2,2H3;/q;-1
InChIKeyUQAOCCIVYGLNRN-UHFFFAOYSA-N
XLogP0.65
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.12
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-3-en-2-ol cyanide?
The IUPAC name of but-3-en-2-ol cyanide (CID 161161961) is but-3-en-2-ol cyanide.
What is the SMILES notation for but-3-en-2-ol cyanide?
The canonical SMILES for but-3-en-2-ol cyanide is C=CC(C)O.[C-]#N.
What is the InChIKey of but-3-en-2-ol cyanide?
The InChIKey is UQAOCCIVYGLNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O.CN/c1-3-4(2)5;1-2/h3-5H,1H2,2H3;/q;-1.
What are the key properties of but-3-en-2-ol cyanide?
but-3-en-2-ol cyanide has a molecular weight of 98.12 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-ol cyanide is sourced from PubChem (CID 161161961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).