2-isocyanoethanone

C3H2NO- — CID 102073221

IUPAC2-isocyanoethanone
SMILES[C-]#[N+]C[C-]=O
InChIInChI=1S/C3H2NO/c1-4-2-3-5/h2H2/q-1
InChIKeyQNBVODYRFHPDMI-UHFFFAOYSA-N
MW68.05 g/mol
LogP0.02
Rot. Bonds1

About 2-isocyanoethanone

2-isocyanoethanone (PubChem CID 102073221) has the molecular formula C3H2NO- and a molecular weight of 68.05 g/mol. Its IUPAC name is 2-isocyanoethanone.

Molecular Properties

Compound Name2-isocyanoethanone
PubChem CID102073221
Molecular FormulaC3H2NO-
Molecular Weight68.05 g/mol
Exact Mass68.01
IUPAC Name2-isocyanoethanone
SMILES[C-]#[N+]C[C-]=O
InChIInChI=1S/C3H2NO/c1-4-2-3-5/h2H2/q-1
InChIKeyQNBVODYRFHPDMI-UHFFFAOYSA-N
XLogP0.02
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50068.05
LogP ≤ 50.02
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 2-isocyanoethanone?
The IUPAC name of 2-isocyanoethanone (CID 102073221) is 2-isocyanoethanone.
What is the SMILES notation for 2-isocyanoethanone?
The canonical SMILES for 2-isocyanoethanone is [C-]#[N+]C[C-]=O.
What is the InChIKey of 2-isocyanoethanone?
The InChIKey is QNBVODYRFHPDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2NO/c1-4-2-3-5/h2H2/q-1.
What are the key properties of 2-isocyanoethanone?
2-isocyanoethanone has a molecular weight of 68.05 g/mol, XLogP of 0.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanoethanone is sourced from PubChem (CID 102073221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).