3-hydroxy-2-methylidenepent-4-enenitrile

C6H7NO — CID 88526173

IUPAC3-hydroxy-2-methylidenepent-4-enenitrile
SMILESC=CC(O)C(=C)C#N
InChIInChI=1S/C6H7NO/c1-3-6(8)5(2)4-7/h3,6,8H,1-2H2
InChIKeyBMYGIGISSOIPLR-UHFFFAOYSA-N
MW109.13 g/mol
LogP0.61
Rot. Bonds2

About 3-hydroxy-2-methylidenepent-4-enenitrile

3-hydroxy-2-methylidenepent-4-enenitrile (PubChem CID 88526173) has the molecular formula C6H7NO and a molecular weight of 109.13 g/mol. Its IUPAC name is 3-hydroxy-2-methylidenepent-4-enenitrile.

Molecular Properties

Compound Name3-hydroxy-2-methylidenepent-4-enenitrile
PubChem CID88526173
Molecular FormulaC6H7NO
Molecular Weight109.13 g/mol
Exact Mass109.05
IUPAC Name3-hydroxy-2-methylidenepent-4-enenitrile
SMILESC=CC(O)C(=C)C#N
InChIInChI=1S/C6H7NO/c1-3-6(8)5(2)4-7/h3,6,8H,1-2H2
InChIKeyBMYGIGISSOIPLR-UHFFFAOYSA-N
XLogP0.61
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.13
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methylidenepent-4-enenitrile?
The IUPAC name of 3-hydroxy-2-methylidenepent-4-enenitrile (CID 88526173) is 3-hydroxy-2-methylidenepent-4-enenitrile.
What is the SMILES notation for 3-hydroxy-2-methylidenepent-4-enenitrile?
The canonical SMILES for 3-hydroxy-2-methylidenepent-4-enenitrile is C=CC(O)C(=C)C#N.
What is the InChIKey of 3-hydroxy-2-methylidenepent-4-enenitrile?
The InChIKey is BMYGIGISSOIPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO/c1-3-6(8)5(2)4-7/h3,6,8H,1-2H2.
What are the key properties of 3-hydroxy-2-methylidenepent-4-enenitrile?
3-hydroxy-2-methylidenepent-4-enenitrile has a molecular weight of 109.13 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methylidenepent-4-enenitrile is sourced from PubChem (CID 88526173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).