acetonitrile

C2H3N — CID 10866249

IUPACacetonitrile
SMILES[13CH3]C#N
InChIInChI=1S/C2H3N/c1-2-3/h1H3/i1+1
InChIKeyWEVYAHXRMPXWCK-OUBTZVSYSA-N
MW42.05 g/mol
LogP0.53
Rot. Bonds

About acetonitrile

acetonitrile (PubChem CID 10866249) has the molecular formula C2H3N and a molecular weight of 42.05 g/mol. Its IUPAC name is acetonitrile.

Molecular Properties

Compound Nameacetonitrile
PubChem CID10866249
Molecular FormulaC2H3N
Molecular Weight42.05 g/mol
Exact Mass42.03
IUPAC Nameacetonitrile
SMILES[13CH3]C#N
InChIInChI=1S/C2H3N/c1-2-3/h1H3/i1+1
InChIKeyWEVYAHXRMPXWCK-OUBTZVSYSA-N
XLogP0.53
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms3
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50042.05
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of acetonitrile?
The IUPAC name of acetonitrile (CID 10866249) is acetonitrile.
What is the SMILES notation for acetonitrile?
The canonical SMILES for acetonitrile is [13CH3]C#N.
What is the InChIKey of acetonitrile?
The InChIKey is WEVYAHXRMPXWCK-OUBTZVSYSA-N. The full InChI is InChI=1S/C2H3N/c1-2-3/h1H3/i1+1.
What are the key properties of acetonitrile?
acetonitrile has a molecular weight of 42.05 g/mol, XLogP of 0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile is sourced from PubChem (CID 10866249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).