2-[hydroxy(propylamino)methylidene]propanedinitrile

C7H9N3O — CID 140598755

IUPAC2-[hydroxy(propylamino)methylidene]propanedinitrile
SMILESCCCNC(O)=C(C#N)C#N
InChIInChI=1S/C7H9N3O/c1-2-3-10-7(11)6(4-8)5-9/h10-11H,2-3H2,1H3
InChIKeyJSJIVYNFFNOVSE-UHFFFAOYSA-N
MW151.17 g/mol
LogP0.80
Rot. Bonds3

About 2-[hydroxy(propylamino)methylidene]propanedinitrile

2-[hydroxy(propylamino)methylidene]propanedinitrile (PubChem CID 140598755) has the molecular formula C7H9N3O and a molecular weight of 151.17 g/mol. Its IUPAC name is 2-[hydroxy(propylamino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[hydroxy(propylamino)methylidene]propanedinitrile
PubChem CID140598755
Molecular FormulaC7H9N3O
Molecular Weight151.17 g/mol
Exact Mass151.07
IUPAC Name2-[hydroxy(propylamino)methylidene]propanedinitrile
SMILESCCCNC(O)=C(C#N)C#N
InChIInChI=1S/C7H9N3O/c1-2-3-10-7(11)6(4-8)5-9/h10-11H,2-3H2,1H3
InChIKeyJSJIVYNFFNOVSE-UHFFFAOYSA-N
XLogP0.80
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.17
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[hydroxy(propylamino)methylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(propylamino)methylidene]propanedinitrile?
The IUPAC name of 2-[hydroxy(propylamino)methylidene]propanedinitrile (CID 140598755) is 2-[hydroxy(propylamino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[hydroxy(propylamino)methylidene]propanedinitrile?
The canonical SMILES for 2-[hydroxy(propylamino)methylidene]propanedinitrile is CCCNC(O)=C(C#N)C#N.
What is the InChIKey of 2-[hydroxy(propylamino)methylidene]propanedinitrile?
The InChIKey is JSJIVYNFFNOVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O/c1-2-3-10-7(11)6(4-8)5-9/h10-11H,2-3H2,1H3.
What are the key properties of 2-[hydroxy(propylamino)methylidene]propanedinitrile?
2-[hydroxy(propylamino)methylidene]propanedinitrile has a molecular weight of 151.17 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(propylamino)methylidene]propanedinitrile is sourced from PubChem (CID 140598755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).