propanoyl isocyanide

C4H5NO — CID 59306289

IUPACpropanoyl isocyanide
SMILES[C-]#[N+]C(=O)CC
InChIInChI=1S/C4H5NO/c1-3-4(6)5-2/h3H2,1H3
InChIKeyOZIFPTREIZAKDB-UHFFFAOYSA-N
MW83.09 g/mol
LogP0.84
Rot. Bonds1

About propanoyl isocyanide

propanoyl isocyanide (PubChem CID 59306289) has the molecular formula C4H5NO and a molecular weight of 83.09 g/mol. Its IUPAC name is propanoyl isocyanide.

Molecular Properties

Compound Namepropanoyl isocyanide
PubChem CID59306289
Molecular FormulaC4H5NO
Molecular Weight83.09 g/mol
Exact Mass83.04
IUPAC Namepropanoyl isocyanide
SMILES[C-]#[N+]C(=O)CC
InChIInChI=1S/C4H5NO/c1-3-4(6)5-2/h3H2,1H3
InChIKeyOZIFPTREIZAKDB-UHFFFAOYSA-N
XLogP0.84
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50083.09
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propanoyl isocyanide?
The IUPAC name of propanoyl isocyanide (CID 59306289) is propanoyl isocyanide.
What is the SMILES notation for propanoyl isocyanide?
The canonical SMILES for propanoyl isocyanide is [C-]#[N+]C(=O)CC.
What is the InChIKey of propanoyl isocyanide?
The InChIKey is OZIFPTREIZAKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO/c1-3-4(6)5-2/h3H2,1H3.
What are the key properties of propanoyl isocyanide?
propanoyl isocyanide has a molecular weight of 83.09 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyl isocyanide is sourced from PubChem (CID 59306289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).