acetonitrile

C2H3N — CID 6342

IUPACacetonitrile
SMILESCC#N
InChIInChI=1S/C2H3N/c1-2-3/h1H3
InChIKeyWEVYAHXRMPXWCK-UHFFFAOYSA-N
MW41.05 g/mol
LogP0.53
Rot. Bonds

About acetonitrile

acetonitrile (PubChem CID 6342) has the molecular formula C2H3N and a molecular weight of 41.05 g/mol. Its IUPAC name is acetonitrile.

Molecular Properties

Compound Nameacetonitrile
PubChem CID6342
Molecular FormulaC2H3N
Molecular Weight41.05 g/mol
Exact Mass41.03
IUPAC Nameacetonitrile
SMILESCC#N
InChIInChI=1S/C2H3N/c1-2-3/h1H3
InChIKeyWEVYAHXRMPXWCK-UHFFFAOYSA-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 ≤ 50041.05
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 6342) is acetonitrile.
What is the SMILES notation for acetonitrile?
The canonical SMILES for acetonitrile is CC#N.
What is the InChIKey of acetonitrile?
The InChIKey is WEVYAHXRMPXWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N/c1-2-3/h1H3.
What are the key properties of acetonitrile?
acetonitrile has a molecular weight of 41.05 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 6342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).