2-(1-hydroxybutylidene)propanedinitrile

C7H8N2O — CID 21426774

IUPAC2-(1-hydroxybutylidene)propanedinitrile
SMILESCCCC(O)=C(C#N)C#N
InChIInChI=1S/C7H8N2O/c1-2-3-7(10)6(4-8)5-9/h10H,2-3H2,1H3
InChIKeyJQNOTRRYTBGTRR-UHFFFAOYSA-N
MW136.15 g/mol
LogP1.65
Rot. Bonds2

About 2-(1-hydroxybutylidene)propanedinitrile

2-(1-hydroxybutylidene)propanedinitrile (PubChem CID 21426774) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is 2-(1-hydroxybutylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1-hydroxybutylidene)propanedinitrile
PubChem CID21426774
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Name2-(1-hydroxybutylidene)propanedinitrile
SMILESCCCC(O)=C(C#N)C#N
InChIInChI=1S/C7H8N2O/c1-2-3-7(10)6(4-8)5-9/h10H,2-3H2,1H3
InChIKeyJQNOTRRYTBGTRR-UHFFFAOYSA-N
XLogP1.65
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxybutylidene)propanedinitrile?
The IUPAC name of 2-(1-hydroxybutylidene)propanedinitrile (CID 21426774) is 2-(1-hydroxybutylidene)propanedinitrile.
What is the SMILES notation for 2-(1-hydroxybutylidene)propanedinitrile?
The canonical SMILES for 2-(1-hydroxybutylidene)propanedinitrile is CCCC(O)=C(C#N)C#N.
What is the InChIKey of 2-(1-hydroxybutylidene)propanedinitrile?
The InChIKey is JQNOTRRYTBGTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O/c1-2-3-7(10)6(4-8)5-9/h10H,2-3H2,1H3.
What are the key properties of 2-(1-hydroxybutylidene)propanedinitrile?
2-(1-hydroxybutylidene)propanedinitrile has a molecular weight of 136.15 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxybutylidene)propanedinitrile is sourced from PubChem (CID 21426774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).