4-hydroxy-4-methylpent-2-enenitrile

C6H9NO — CID 73186853

IUPAC4-hydroxy-4-methylpent-2-enenitrile
SMILESCC(C)(O)C=CC#N
InChIInChI=1S/C6H9NO/c1-6(2,8)4-3-5-7/h3-4,8H,1-2H3
InChIKeyKJCMEVUZIWFHCJ-UHFFFAOYSA-N
MW111.14 g/mol
LogP0.84
Rot. Bonds1

About 4-hydroxy-4-methylpent-2-enenitrile

4-hydroxy-4-methylpent-2-enenitrile (PubChem CID 73186853) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 4-hydroxy-4-methylpent-2-enenitrile.

Molecular Properties

Compound Name4-hydroxy-4-methylpent-2-enenitrile
PubChem CID73186853
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name4-hydroxy-4-methylpent-2-enenitrile
SMILESCC(C)(O)C=CC#N
InChIInChI=1S/C6H9NO/c1-6(2,8)4-3-5-7/h3-4,8H,1-2H3
InChIKeyKJCMEVUZIWFHCJ-UHFFFAOYSA-N
XLogP0.84
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-4-hydroxy-4-methylpent-2-enenitrile
CID 13733434
3-Chloro-4-hydroxy-4-methyl-2-pentenenitrile
CID 129738775
4-Hydroxy-3-iodo-4-methyl-2-pentenenitrile
CID 129739049
(E)-2-hydroxy-2-methylhept-3-enenitrile
CID 134963677
(E,2R)-2-hydroxy-2-methylpent-3-enenitrile
CID 10772945
(E)-2-(2-hydroxypropan-2-yl)but-2-enenitrile
CID 14222396
2-Hydroxy-2,4-dimethylpent-3-enenitrile
CID 66180051
4-Hydroxy-3,4-dimethylpent-2-enenitrile
CID 71441732
(E)-4-hydroxy-3,4-dimethylpent-2-enenitrile
CID 91998744
(E,2S)-2-hydroxy-2-methylhept-3-enenitrile
CID 101857669
(Z)-4-hydroxy-2,4-dimethylpent-2-enedinitrile
CID 164668832

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-methylpent-2-enenitrile?
The IUPAC name of 4-hydroxy-4-methylpent-2-enenitrile (CID 73186853) is 4-hydroxy-4-methylpent-2-enenitrile.
What is the SMILES notation for 4-hydroxy-4-methylpent-2-enenitrile?
The canonical SMILES for 4-hydroxy-4-methylpent-2-enenitrile is CC(C)(O)C=CC#N.
What is the InChIKey of 4-hydroxy-4-methylpent-2-enenitrile?
The InChIKey is KJCMEVUZIWFHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-6(2,8)4-3-5-7/h3-4,8H,1-2H3.
What are the key properties of 4-hydroxy-4-methylpent-2-enenitrile?
4-hydroxy-4-methylpent-2-enenitrile has a molecular weight of 111.14 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-methylpent-2-enenitrile is sourced from PubChem (CID 73186853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).