2-cyanoethyl 2-formyloxypropanoate

C7H9NO4 — CID 88550759

IUPAC2-cyanoethyl 2-formyloxypropanoate
SMILESCC(OC=O)C(=O)OCCC#N
InChIInChI=1S/C7H9NO4/c1-6(12-5-9)7(10)11-4-2-3-8/h5-6H,2,4H2,1H3
InChIKeyZOIQOLQXRXTSDE-UHFFFAOYSA-N
MW171.15 g/mol
LogP0.00
Rot. Bonds5

About 2-cyanoethyl 2-formyloxypropanoate

2-cyanoethyl 2-formyloxypropanoate (PubChem CID 88550759) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is 2-cyanoethyl 2-formyloxypropanoate.

Molecular Properties

Compound Name2-cyanoethyl 2-formyloxypropanoate
PubChem CID88550759
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name2-cyanoethyl 2-formyloxypropanoate
SMILESCC(OC=O)C(=O)OCCC#N
InChIInChI=1S/C7H9NO4/c1-6(12-5-9)7(10)11-4-2-3-8/h5-6H,2,4H2,1H3
InChIKeyZOIQOLQXRXTSDE-UHFFFAOYSA-N
XLogP0.00
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 2-formyloxypropanoate?
The IUPAC name of 2-cyanoethyl 2-formyloxypropanoate (CID 88550759) is 2-cyanoethyl 2-formyloxypropanoate.
What is the SMILES notation for 2-cyanoethyl 2-formyloxypropanoate?
The canonical SMILES for 2-cyanoethyl 2-formyloxypropanoate is CC(OC=O)C(=O)OCCC#N.
What is the InChIKey of 2-cyanoethyl 2-formyloxypropanoate?
The InChIKey is ZOIQOLQXRXTSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c1-6(12-5-9)7(10)11-4-2-3-8/h5-6H,2,4H2,1H3.
What are the key properties of 2-cyanoethyl 2-formyloxypropanoate?
2-cyanoethyl 2-formyloxypropanoate has a molecular weight of 171.15 g/mol, XLogP of 0.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 2-formyloxypropanoate is sourced from PubChem (CID 88550759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).