2-ethyl-2-hydroxybut-3-enenitrile

C6H9NO — CID 163594361

IUPAC2-ethyl-2-hydroxybut-3-enenitrile
SMILESC=CC(O)(C#N)CC
InChIInChI=1S/C6H9NO/c1-3-6(8,4-2)5-7/h3,8H,1,4H2,2H3
InChIKeyGSDIOSBGICWVMF-UHFFFAOYSA-N
MW111.14 g/mol
LogP0.84
Rot. Bonds2

About 2-ethyl-2-hydroxybut-3-enenitrile

2-ethyl-2-hydroxybut-3-enenitrile (PubChem CID 163594361) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 2-ethyl-2-hydroxybut-3-enenitrile.

Molecular Properties

Compound Name2-ethyl-2-hydroxybut-3-enenitrile
PubChem CID163594361
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name2-ethyl-2-hydroxybut-3-enenitrile
SMILESC=CC(O)(C#N)CC
InChIInChI=1S/C6H9NO/c1-3-6(8,4-2)5-7/h3,8H,1,4H2,2H3
InChIKeyGSDIOSBGICWVMF-UHFFFAOYSA-N
XLogP0.84
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methylvinyl ketone cyanohydrin
CID 23317073
3-Hydroxy-3-methyl-2-methylidenepentanenitrile
CID 12406950
3-Hydroxy-3-methyl-2-methylidenebutanenitrile
CID 14222398
(2R)-2-hydroxy-2-methylhex-5-enenitrile
CID 15073275
(3R)-3-hydroxy-3-methylpent-4-enenitrile
CID 96004166
(2r)-2-Hydroxy-2-methylbut-3-enenitrile
CID 129661684
3-Hydroxy-3-methylpent-4-enenitrile
CID 12522362
2-Hydroxy-2-methyl-4-pentenenitrile
CID 12671641
2-Hydroxy-2,3-dimethylbut-3-enenitrile
CID 21816321
2-Hydroxy-2-methylhex-5-enenitrile
CID 22561336
2-Ethenyl-2-hydroxy-4-methylpentanenitrile
CID 23317072
2-Hydroxy-2-propan-2-ylbut-3-enenitrile
CID 23460419

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-hydroxybut-3-enenitrile?
The IUPAC name of 2-ethyl-2-hydroxybut-3-enenitrile (CID 163594361) is 2-ethyl-2-hydroxybut-3-enenitrile.
What is the SMILES notation for 2-ethyl-2-hydroxybut-3-enenitrile?
The canonical SMILES for 2-ethyl-2-hydroxybut-3-enenitrile is C=CC(O)(C#N)CC.
What is the InChIKey of 2-ethyl-2-hydroxybut-3-enenitrile?
The InChIKey is GSDIOSBGICWVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-3-6(8,4-2)5-7/h3,8H,1,4H2,2H3.
What are the key properties of 2-ethyl-2-hydroxybut-3-enenitrile?
2-ethyl-2-hydroxybut-3-enenitrile has a molecular weight of 111.14 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-hydroxybut-3-enenitrile is sourced from PubChem (CID 163594361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).