2-cyano-N-prop-1-ynylacetamide

C6H6N2O — CID 87241065

IUPAC2-cyano-N-prop-1-ynylacetamide
SMILESCC#CNC(=O)CC#N
InChIInChI=1S/C6H6N2O/c1-2-5-8-6(9)3-4-7/h3H2,1H3,(H,8,9)
InChIKeyYNHHWBUMTARUGB-UHFFFAOYSA-N
MW122.13 g/mol
LogP-0.00
Rot. Bonds1

About 2-cyano-N-prop-1-ynylacetamide

2-cyano-N-prop-1-ynylacetamide (PubChem CID 87241065) has the molecular formula C6H6N2O and a molecular weight of 122.13 g/mol. Its IUPAC name is 2-cyano-N-prop-1-ynylacetamide.

Molecular Properties

Compound Name2-cyano-N-prop-1-ynylacetamide
PubChem CID87241065
Molecular FormulaC6H6N2O
Molecular Weight122.13 g/mol
Exact Mass122.05
IUPAC Name2-cyano-N-prop-1-ynylacetamide
SMILESCC#CNC(=O)CC#N
InChIInChI=1S/C6H6N2O/c1-2-5-8-6(9)3-4-7/h3H2,1H3,(H,8,9)
InChIKeyYNHHWBUMTARUGB-UHFFFAOYSA-N
XLogP-0.00
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.13
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', '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-1-ynylacetamide?
The IUPAC name of 2-cyano-N-prop-1-ynylacetamide (CID 87241065) is 2-cyano-N-prop-1-ynylacetamide.
What is the SMILES notation for 2-cyano-N-prop-1-ynylacetamide?
The canonical SMILES for 2-cyano-N-prop-1-ynylacetamide is CC#CNC(=O)CC#N.
What is the InChIKey of 2-cyano-N-prop-1-ynylacetamide?
The InChIKey is YNHHWBUMTARUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O/c1-2-5-8-6(9)3-4-7/h3H2,1H3,(H,8,9).
What are the key properties of 2-cyano-N-prop-1-ynylacetamide?
2-cyano-N-prop-1-ynylacetamide has a molecular weight of 122.13 g/mol, XLogP of -0.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-prop-1-ynylacetamide is sourced from PubChem (CID 87241065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).