2-isocyano-N-prop-2-enylacetamide

C6H8N2O — CID 55265312

IUPAC2-isocyano-N-prop-2-enylacetamide
SMILES[C-]#[N+]CC(=O)NCC=C
InChIInChI=1S/C6H8N2O/c1-3-4-8-6(9)5-7-2/h3H,1,4-5H2,(H,8,9)
InChIKeyIXZHSMYBUHNCSU-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.21
Rot. Bonds3

About 2-isocyano-N-prop-2-enylacetamide

2-isocyano-N-prop-2-enylacetamide (PubChem CID 55265312) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 2-isocyano-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-isocyano-N-prop-2-enylacetamide
PubChem CID55265312
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name2-isocyano-N-prop-2-enylacetamide
SMILES[C-]#[N+]CC(=O)NCC=C
InChIInChI=1S/C6H8N2O/c1-3-4-8-6(9)5-7-2/h3H,1,4-5H2,(H,8,9)
InChIKeyIXZHSMYBUHNCSU-UHFFFAOYSA-N
XLogP0.21
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isocyano-N-prop-2-enylacetamide?
The IUPAC name of 2-isocyano-N-prop-2-enylacetamide (CID 55265312) is 2-isocyano-N-prop-2-enylacetamide.
What is the SMILES notation for 2-isocyano-N-prop-2-enylacetamide?
The canonical SMILES for 2-isocyano-N-prop-2-enylacetamide is [C-]#[N+]CC(=O)NCC=C.
What is the InChIKey of 2-isocyano-N-prop-2-enylacetamide?
The InChIKey is IXZHSMYBUHNCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-3-4-8-6(9)5-7-2/h3H,1,4-5H2,(H,8,9).
What are the key properties of 2-isocyano-N-prop-2-enylacetamide?
2-isocyano-N-prop-2-enylacetamide has a molecular weight of 124.14 g/mol, XLogP of 0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-N-prop-2-enylacetamide is sourced from PubChem (CID 55265312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).