acetaldehyde;acetonitrile

C4H7NO — CID 86033370

IUPACacetaldehyde;acetonitrile
SMILESCC#N.CC=O
InChIInChI=1S/C2H3N.C2H4O/c2*1-2-3/h1H3;2H,1H3
InChIKeyAHJNOVBBUPNPML-UHFFFAOYSA-N
MW85.11 g/mol
LogP0.74
Rot. Bonds

About acetaldehyde;acetonitrile

acetaldehyde;acetonitrile (PubChem CID 86033370) has the molecular formula C4H7NO and a molecular weight of 85.11 g/mol. Its IUPAC name is acetaldehyde;acetonitrile.

Molecular Properties

Compound Nameacetaldehyde;acetonitrile
PubChem CID86033370
Molecular FormulaC4H7NO
Molecular Weight85.11 g/mol
Exact Mass85.05
IUPAC Nameacetaldehyde;acetonitrile
SMILESCC#N.CC=O
InChIInChI=1S/C2H3N.C2H4O/c2*1-2-3/h1H3;2H,1H3
InChIKeyAHJNOVBBUPNPML-UHFFFAOYSA-N
XLogP0.74
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50085.11
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;acetonitrile?
The IUPAC name of acetaldehyde;acetonitrile (CID 86033370) is acetaldehyde;acetonitrile.
What is the SMILES notation for acetaldehyde;acetonitrile?
The canonical SMILES for acetaldehyde;acetonitrile is CC#N.CC=O.
What is the InChIKey of acetaldehyde;acetonitrile?
The InChIKey is AHJNOVBBUPNPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N.C2H4O/c2*1-2-3/h1H3;2H,1H3.
What are the key properties of acetaldehyde;acetonitrile?
acetaldehyde;acetonitrile has a molecular weight of 85.11 g/mol, XLogP of 0.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;acetonitrile is sourced from PubChem (CID 86033370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).