2-oxoethylcyanamide

C3H4N2O — CID 19809504

IUPAC2-oxoethylcyanamide
SMILESN#CNCC=O
InChIInChI=1S/C3H4N2O/c4-3-5-1-2-6/h2,5H,1H2
InChIKeyXNFLOUMCKTZEDN-UHFFFAOYSA-N
MW84.08 g/mol
LogP-0.74
Rot. Bonds2

About 2-oxoethylcyanamide

2-oxoethylcyanamide (PubChem CID 19809504) has the molecular formula C3H4N2O and a molecular weight of 84.08 g/mol. Its IUPAC name is 2-oxoethylcyanamide.

Molecular Properties

Compound Name2-oxoethylcyanamide
PubChem CID19809504
Molecular FormulaC3H4N2O
Molecular Weight84.08 g/mol
Exact Mass84.03
IUPAC Name2-oxoethylcyanamide
SMILESN#CNCC=O
InChIInChI=1S/C3H4N2O/c4-3-5-1-2-6/h2,5H,1H2
InChIKeyXNFLOUMCKTZEDN-UHFFFAOYSA-N
XLogP-0.74
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50084.08
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxoethylcyanamide?
The IUPAC name of 2-oxoethylcyanamide (CID 19809504) is 2-oxoethylcyanamide.
What is the SMILES notation for 2-oxoethylcyanamide?
The canonical SMILES for 2-oxoethylcyanamide is N#CNCC=O.
What is the InChIKey of 2-oxoethylcyanamide?
The InChIKey is XNFLOUMCKTZEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2O/c4-3-5-1-2-6/h2,5H,1H2.
What are the key properties of 2-oxoethylcyanamide?
2-oxoethylcyanamide has a molecular weight of 84.08 g/mol, XLogP of -0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoethylcyanamide is sourced from PubChem (CID 19809504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).