acetonitrile;propanenitrile;prop-2-enenitrile

C8H11N3 — CID 160604999

IUPACacetonitrile;propanenitrile;prop-2-enenitrile
SMILESC=CC#N.CC#N.CCC#N
InChIInChI=1S/C3H5N.C3H3N.C2H3N/c2*1-2-3-4;1-2-3/h2H2,1H3;2H,1H2;1H3
InChIKeyRETJMCZCAYYPRP-UHFFFAOYSA-N
MW149.20 g/mol
LogP2.15
Rot. Bonds

About acetonitrile;propanenitrile;prop-2-enenitrile

acetonitrile;propanenitrile;prop-2-enenitrile (PubChem CID 160604999) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is acetonitrile;propanenitrile;prop-2-enenitrile.

Molecular Properties

Compound Nameacetonitrile;propanenitrile;prop-2-enenitrile
PubChem CID160604999
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Nameacetonitrile;propanenitrile;prop-2-enenitrile
SMILESC=CC#N.CC#N.CCC#N
InChIInChI=1S/C3H5N.C3H3N.C2H3N/c2*1-2-3-4;1-2-3/h2H2,1H3;2H,1H2;1H3
InChIKeyRETJMCZCAYYPRP-UHFFFAOYSA-N
XLogP2.15
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 52.15
H-Bond Donors ≤ 50
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 acetonitrile;propanenitrile;prop-2-enenitrile?
The IUPAC name of acetonitrile;propanenitrile;prop-2-enenitrile (CID 160604999) is acetonitrile;propanenitrile;prop-2-enenitrile.
What is the SMILES notation for acetonitrile;propanenitrile;prop-2-enenitrile?
The canonical SMILES for acetonitrile;propanenitrile;prop-2-enenitrile is C=CC#N.CC#N.CCC#N.
What is the InChIKey of acetonitrile;propanenitrile;prop-2-enenitrile?
The InChIKey is RETJMCZCAYYPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N.C3H3N.C2H3N/c2*1-2-3-4;1-2-3/h2H2,1H3;2H,1H2;1H3.
What are the key properties of acetonitrile;propanenitrile;prop-2-enenitrile?
acetonitrile;propanenitrile;prop-2-enenitrile has a molecular weight of 149.20 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;propanenitrile;prop-2-enenitrile is sourced from PubChem (CID 160604999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).