2-hydroxy-2-propan-2-ylbut-3-enenitrile

C7H11NO — CID 23460419

IUPAC2-hydroxy-2-propan-2-ylbut-3-enenitrile
SMILESC=CC(O)(C#N)C(C)C
InChIInChI=1S/C7H11NO/c1-4-7(9,5-8)6(2)3/h4,6,9H,1H2,2-3H3
InChIKeyWXNVCNVLCXNJGM-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.08
Rot. Bonds2

About 2-hydroxy-2-propan-2-ylbut-3-enenitrile

2-hydroxy-2-propan-2-ylbut-3-enenitrile (PubChem CID 23460419) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 2-hydroxy-2-propan-2-ylbut-3-enenitrile.

Molecular Properties

Compound Name2-hydroxy-2-propan-2-ylbut-3-enenitrile
PubChem CID23460419
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name2-hydroxy-2-propan-2-ylbut-3-enenitrile
SMILESC=CC(O)(C#N)C(C)C
InChIInChI=1S/C7H11NO/c1-4-7(9,5-8)6(2)3/h4,6,9H,1H2,2-3H3
InChIKeyWXNVCNVLCXNJGM-UHFFFAOYSA-N
XLogP1.08
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.08
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

(3R)-3-hydroxy-3-methylpent-4-enenitrile
CID 96004166
3-Hydroxy-3-methylpent-4-enenitrile
CID 12522362
2-Hydroxy-2-methyl-4-pentenenitrile
CID 12671641
2-Ethenyl-2-hydroxy-4-methylpentanenitrile
CID 23317072
2-Ethyl-2-hydroxybut-3-enenitrile
CID 163594361
4-Pentenenitrile, 3-hydroxy-3-methyl-, (3S)-
CID 11491924
(2R)-2-hydroxy-2-methylpent-4-enenitrile
CID 12671640

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-propan-2-ylbut-3-enenitrile?
The IUPAC name of 2-hydroxy-2-propan-2-ylbut-3-enenitrile (CID 23460419) is 2-hydroxy-2-propan-2-ylbut-3-enenitrile.
What is the SMILES notation for 2-hydroxy-2-propan-2-ylbut-3-enenitrile?
The canonical SMILES for 2-hydroxy-2-propan-2-ylbut-3-enenitrile is C=CC(O)(C#N)C(C)C.
What is the InChIKey of 2-hydroxy-2-propan-2-ylbut-3-enenitrile?
The InChIKey is WXNVCNVLCXNJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-4-7(9,5-8)6(2)3/h4,6,9H,1H2,2-3H3.
What are the key properties of 2-hydroxy-2-propan-2-ylbut-3-enenitrile?
2-hydroxy-2-propan-2-ylbut-3-enenitrile has a molecular weight of 125.17 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-propan-2-ylbut-3-enenitrile is sourced from PubChem (CID 23460419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).