2-Cyanoethyl ethyl carbonate

C6H9NO3 — CID 60012533

IUPAC2-cyanoethyl ethyl carbonate
SMILESCCOC(=O)OCCC#N
InChIInChI=1S/C6H9NO3/c1-2-9-6(8)10-5-3-4-7/h2-3,5H2,1H3
InChIKeyMVWCONSYGHBPMJ-UHFFFAOYSA-N
MW143.14 g/mol
LogP0.60
Rot. Bonds5

About 2-Cyanoethyl ethyl carbonate

2-Cyanoethyl ethyl carbonate (PubChem CID 60012533) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is 2-cyanoethyl ethyl carbonate.

Molecular Properties

Compound Name2-Cyanoethyl ethyl carbonate
PubChem CID60012533
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name2-cyanoethyl ethyl carbonate
SMILESCCOC(=O)OCCC#N
InChIInChI=1S/C6H9NO3/c1-2-9-6(8)10-5-3-4-7/h2-3,5H2,1H3
InChIKeyMVWCONSYGHBPMJ-UHFFFAOYSA-N
XLogP0.60
TPSA59.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity146

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-Cyanoethyl ethyl carbonate?
The IUPAC name of 2-Cyanoethyl ethyl carbonate (CID 60012533) is 2-cyanoethyl ethyl carbonate.
What is the SMILES notation for 2-Cyanoethyl ethyl carbonate?
The canonical SMILES for 2-Cyanoethyl ethyl carbonate is CCOC(=O)OCCC#N.
What is the InChIKey of 2-Cyanoethyl ethyl carbonate?
The InChIKey is MVWCONSYGHBPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c1-2-9-6(8)10-5-3-4-7/h2-3,5H2,1H3.
What are the key properties of 2-Cyanoethyl ethyl carbonate?
2-Cyanoethyl ethyl carbonate has a molecular weight of 143.14 g/mol, XLogP of 0.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Cyanoethyl ethyl carbonate is sourced from PubChem (CID 60012533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).