acetonitrile;N,N-dimethylformamide;propanenitrile

C8H15N3O — CID 88690914

IUPACacetonitrile;N,N-dimethylformamide;propanenitrile
SMILESCC#N.CCC#N.CN(C)C=O
InChIInChI=1S/C3H7NO.C3H5N.C2H3N/c1-4(2)3-5;1-2-3-4;1-2-3/h3H,1-2H3;2H2,1H3;1H3
InChIKeyBHSJTKXPXLERIO-UHFFFAOYSA-N
MW169.23 g/mol
LogP1.15
Rot. Bonds1

About acetonitrile;N,N-dimethylformamide;propanenitrile

acetonitrile;N,N-dimethylformamide;propanenitrile (PubChem CID 88690914) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is acetonitrile;N,N-dimethylformamide;propanenitrile.

Molecular Properties

Compound Nameacetonitrile;N,N-dimethylformamide;propanenitrile
PubChem CID88690914
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Nameacetonitrile;N,N-dimethylformamide;propanenitrile
SMILESCC#N.CCC#N.CN(C)C=O
InChIInChI=1S/C3H7NO.C3H5N.C2H3N/c1-4(2)3-5;1-2-3-4;1-2-3/h3H,1-2H3;2H2,1H3;1H3
InChIKeyBHSJTKXPXLERIO-UHFFFAOYSA-N
XLogP1.15
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethylformamide;ethane;propanenitrile
CID 174809070
CID 159352431
CID 159352431
2-cyanoacetamide;N,N-dimethylformamide
CID 175162617
calcium;N,N-dimethylformamide;hydride;hydrate
CID 175068153
barium(2+);N,N-dimethylformamide;hydride;hydrate
CID 174779878
propanenitrile bromide
CID 19792087
N,N-dimethylformamide;molecular chlorine
CID 86751989
pentakis(N,N-dimethylformamide);ethane
CID 54023735
N,N-dimethylformamide;dodecane
CID 174900991
N,N-dimethylformamide;trichloroindigane
CID 175009475
formaldehyde;pentakis(propanenitrile);tungsten
CID 172863037
N,N-dimethylformamide;ethyl(dimethyl)silane
CID 174953021

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N,N-dimethylformamide;propanenitrile?
The IUPAC name of acetonitrile;N,N-dimethylformamide;propanenitrile (CID 88690914) is acetonitrile;N,N-dimethylformamide;propanenitrile.
What is the SMILES notation for acetonitrile;N,N-dimethylformamide;propanenitrile?
The canonical SMILES for acetonitrile;N,N-dimethylformamide;propanenitrile is CC#N.CCC#N.CN(C)C=O.
What is the InChIKey of acetonitrile;N,N-dimethylformamide;propanenitrile?
The InChIKey is BHSJTKXPXLERIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO.C3H5N.C2H3N/c1-4(2)3-5;1-2-3-4;1-2-3/h3H,1-2H3;2H2,1H3;1H3.
What are the key properties of acetonitrile;N,N-dimethylformamide;propanenitrile?
acetonitrile;N,N-dimethylformamide;propanenitrile has a molecular weight of 169.23 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N,N-dimethylformamide;propanenitrile is sourced from PubChem (CID 88690914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).