butanedinitrile;2-cyanoacetic acid;2-hydroxypropanenitrile;3-hydroxypropanenitrile

C13H17N5O4 — CID 162041155

IUPACbutanedinitrile;2-cyanoacetic acid;2-hydroxypropanenitrile;3-hydroxypropanenitrile
SMILESCC(O)C#N.N#CCC(=O)O.N#CCCC#N.N#CCCO
InChIInChI=1S/C4H4N2.C3H3NO2.2C3H5NO/c5-3-1-2-4-6;4-2-1-3(5)6;1-3(5)2-4;4-2-1-3-5/h1-2H2;1H2,(H,5,6);3,5H,1H3;5H,1,3H2
InChIKeyYXHIKLCKLSUYFK-UHFFFAOYSA-N
MW307.31 g/mol
LogP0.58
Rot. Bonds3

About butanedinitrile;2-cyanoacetic acid;2-hydroxypropanenitrile;3-hydroxypropanenitrile

butanedinitrile;2-cyanoacetic acid;2-hydroxypropanenitrile;3-hydroxypropanenitrile (PubChem CID 162041155) has the molecular formula C13H17N5O4 and a molecular weight of 307.31 g/mol. Its IUPAC name is butanedinitrile;2-cyanoacetic acid;2-hydroxypropanenitrile;3-hydroxypropanenitrile.

Molecular Properties

Compound Namebutanedinitrile;2-cyanoacetic acid;2-hydroxypropanenitrile;3-hydroxypropanenitrile
PubChem CID162041155
Molecular FormulaC13H17N5O4
Molecular Weight307.31 g/mol
Exact Mass307.13
IUPAC Namebutanedinitrile;2-cyanoacetic acid;2-hydroxypropanenitrile;3-hydroxypropanenitrile
SMILESCC(O)C#N.N#CCC(=O)O.N#CCCC#N.N#CCCO
InChIInChI=1S/C4H4N2.C3H3NO2.2C3H5NO/c5-3-1-2-4-6;4-2-1-3(5)6;1-3(5)2-4;4-2-1-3-5/h1-2H2;1H2,(H,5,6);3,5H,1H3;5H,1,3H2
InChIKeyYXHIKLCKLSUYFK-UHFFFAOYSA-N
XLogP0.58
TPSA196.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

Analyze butanedinitrile;2-cyanoacetic acid;2-hydroxypropanenitrile;3-hydroxypropanenitrile 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 butanedinitrile;2-cyanoacetic acid;2-hydroxypropanenitrile;3-hydroxypropanenitrile?
The IUPAC name of butanedinitrile;2-cyanoacetic acid;2-hydroxypropanenitrile;3-hydroxypropanenitrile (CID 162041155) is butanedinitrile;2-cyanoacetic acid;2-hydroxypropanenitrile;3-hydroxypropanenitrile.
What is the SMILES notation for butanedinitrile;2-cyanoacetic acid;2-hydroxypropanenitrile;3-hydroxypropanenitrile?
The canonical SMILES for butanedinitrile;2-cyanoacetic acid;2-hydroxypropanenitrile;3-hydroxypropanenitrile is CC(O)C#N.N#CCC(=O)O.N#CCCC#N.N#CCCO.
What is the InChIKey of butanedinitrile;2-cyanoacetic acid;2-hydroxypropanenitrile;3-hydroxypropanenitrile?
The InChIKey is YXHIKLCKLSUYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2.C3H3NO2.2C3H5NO/c5-3-1-2-4-6;4-2-1-3(5)6;1-3(5)2-4;4-2-1-3-5/h1-2H2;1H2,(H,5,6);3,5H,1H3;5H,1,3H2.
What are the key properties of butanedinitrile;2-cyanoacetic acid;2-hydroxypropanenitrile;3-hydroxypropanenitrile?
butanedinitrile;2-cyanoacetic acid;2-hydroxypropanenitrile;3-hydroxypropanenitrile has a molecular weight of 307.31 g/mol, XLogP of 0.58, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butanedinitrile;2-cyanoacetic acid;2-hydroxypropanenitrile;3-hydroxypropanenitrile is sourced from PubChem (CID 162041155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).