2-cyano-N-prop-2-ynoxyacetamide

C6H6N2O2 — CID 130875106

IUPAC2-cyano-N-prop-2-ynoxyacetamide
SMILESC#CCONC(=O)CC#N
InChIInChI=1S/C6H6N2O2/c1-2-5-10-8-6(9)3-4-7/h1H,3,5H2,(H,8,9)
InChIKeyRLTSVWIDASXYSI-UHFFFAOYSA-N
MW138.13 g/mol
LogP-0.42
Rot. Bonds3

About 2-cyano-N-prop-2-ynoxyacetamide

2-cyano-N-prop-2-ynoxyacetamide (PubChem CID 130875106) has the molecular formula C6H6N2O2 and a molecular weight of 138.13 g/mol. Its IUPAC name is 2-cyano-N-prop-2-ynoxyacetamide.

Molecular Properties

Compound Name2-cyano-N-prop-2-ynoxyacetamide
PubChem CID130875106
Molecular FormulaC6H6N2O2
Molecular Weight138.13 g/mol
Exact Mass138.04
IUPAC Name2-cyano-N-prop-2-ynoxyacetamide
SMILESC#CCONC(=O)CC#N
InChIInChI=1S/C6H6N2O2/c1-2-5-10-8-6(9)3-4-7/h1H,3,5H2,(H,8,9)
InChIKeyRLTSVWIDASXYSI-UHFFFAOYSA-N
XLogP-0.42
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.13
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-prop-2-ynoxyacetamide?
The IUPAC name of 2-cyano-N-prop-2-ynoxyacetamide (CID 130875106) is 2-cyano-N-prop-2-ynoxyacetamide.
What is the SMILES notation for 2-cyano-N-prop-2-ynoxyacetamide?
The canonical SMILES for 2-cyano-N-prop-2-ynoxyacetamide is C#CCONC(=O)CC#N.
What is the InChIKey of 2-cyano-N-prop-2-ynoxyacetamide?
The InChIKey is RLTSVWIDASXYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2/c1-2-5-10-8-6(9)3-4-7/h1H,3,5H2,(H,8,9).
What are the key properties of 2-cyano-N-prop-2-ynoxyacetamide?
2-cyano-N-prop-2-ynoxyacetamide has a molecular weight of 138.13 g/mol, XLogP of -0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-prop-2-ynoxyacetamide is sourced from PubChem (CID 130875106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).