3-cyanoimino-3-ethoxypropanoic acid

C6H8N2O3 — CID 88744751

IUPAC3-cyanoimino-3-ethoxypropanoic acid
SMILESCCO/C(CC(=O)O)=N\C#N
InChIInChI=1S/C6H8N2O3/c1-2-11-5(8-4-7)3-6(9)10/h2-3H2,1H3,(H,9,10)/b8-5-
InChIKeyHLRKEQIJPWQFFL-YVMONPNESA-N
MW156.14 g/mol
LogP0.38
Rot. Bonds3

About 3-cyanoimino-3-ethoxypropanoic acid

3-cyanoimino-3-ethoxypropanoic acid (PubChem CID 88744751) has the molecular formula C6H8N2O3 and a molecular weight of 156.14 g/mol. Its IUPAC name is 3-cyanoimino-3-ethoxypropanoic acid.

Molecular Properties

Compound Name3-cyanoimino-3-ethoxypropanoic acid
PubChem CID88744751
Molecular FormulaC6H8N2O3
Molecular Weight156.14 g/mol
Exact Mass156.05
IUPAC Name3-cyanoimino-3-ethoxypropanoic acid
SMILESCCO/C(CC(=O)O)=N\C#N
InChIInChI=1S/C6H8N2O3/c1-2-11-5(8-4-7)3-6(9)10/h2-3H2,1H3,(H,9,10)/b8-5-
InChIKeyHLRKEQIJPWQFFL-YVMONPNESA-N
XLogP0.38
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyanoimino-3-ethoxypropanoic acid?
The IUPAC name of 3-cyanoimino-3-ethoxypropanoic acid (CID 88744751) is 3-cyanoimino-3-ethoxypropanoic acid.
What is the SMILES notation for 3-cyanoimino-3-ethoxypropanoic acid?
The canonical SMILES for 3-cyanoimino-3-ethoxypropanoic acid is CCO/C(CC(=O)O)=N\C#N.
What is the InChIKey of 3-cyanoimino-3-ethoxypropanoic acid?
The InChIKey is HLRKEQIJPWQFFL-YVMONPNESA-N. The full InChI is InChI=1S/C6H8N2O3/c1-2-11-5(8-4-7)3-6(9)10/h2-3H2,1H3,(H,9,10)/b8-5-.
What are the key properties of 3-cyanoimino-3-ethoxypropanoic acid?
3-cyanoimino-3-ethoxypropanoic acid has a molecular weight of 156.14 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanoimino-3-ethoxypropanoic acid is sourced from PubChem (CID 88744751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).