propane-1,3-diol;prop-2-enenitrile

C6H11NO2 — CID 174190205

IUPACpropane-1,3-diol;prop-2-enenitrile
SMILESC=CC#N.OCCCO
InChIInChI=1S/C3H3N.C3H8O2/c1-2-3-4;4-2-1-3-5/h2H,1H2;4-5H,1-3H2
InChIKeyINTKLMJEYHXEQA-UHFFFAOYSA-N
MW129.16 g/mol
LogP0.06
Rot. Bonds2

About propane-1,3-diol;prop-2-enenitrile

propane-1,3-diol;prop-2-enenitrile (PubChem CID 174190205) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is propane-1,3-diol;prop-2-enenitrile.

Molecular Properties

Compound Namepropane-1,3-diol;prop-2-enenitrile
PubChem CID174190205
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Namepropane-1,3-diol;prop-2-enenitrile
SMILESC=CC#N.OCCCO
InChIInChI=1S/C3H3N.C3H8O2/c1-2-3-4;4-2-1-3-5/h2H,1H2;4-5H,1-3H2
InChIKeyINTKLMJEYHXEQA-UHFFFAOYSA-N
XLogP0.06
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propane-1,3-diol;prop-2-enenitrile?
The IUPAC name of propane-1,3-diol;prop-2-enenitrile (CID 174190205) is propane-1,3-diol;prop-2-enenitrile.
What is the SMILES notation for propane-1,3-diol;prop-2-enenitrile?
The canonical SMILES for propane-1,3-diol;prop-2-enenitrile is C=CC#N.OCCCO.
What is the InChIKey of propane-1,3-diol;prop-2-enenitrile?
The InChIKey is INTKLMJEYHXEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N.C3H8O2/c1-2-3-4;4-2-1-3-5/h2H,1H2;4-5H,1-3H2.
What are the key properties of propane-1,3-diol;prop-2-enenitrile?
propane-1,3-diol;prop-2-enenitrile has a molecular weight of 129.16 g/mol, XLogP of 0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,3-diol;prop-2-enenitrile is sourced from PubChem (CID 174190205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).