2-cyanoethyl acetate;ethane

C7H13NO2 — CID 145130643

IUPAC2-cyanoethyl acetate;ethane
SMILESCC.CC(=O)OCCC#N
InChIInChI=1S/C5H7NO2.C2H6/c1-5(7)8-4-2-3-6;1-2/h2,4H2,1H3;1-2H3
InChIKeyZJADVWXTHAVTMC-UHFFFAOYSA-N
MW143.19 g/mol
LogP1.49
Rot. Bonds2

About 2-cyanoethyl acetate;ethane

2-cyanoethyl acetate;ethane (PubChem CID 145130643) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 2-cyanoethyl acetate;ethane.

Molecular Properties

Compound Name2-cyanoethyl acetate;ethane
PubChem CID145130643
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name2-cyanoethyl acetate;ethane
SMILESCC.CC(=O)OCCC#N
InChIInChI=1S/C5H7NO2.C2H6/c1-5(7)8-4-2-3-6;1-2/h2,4H2,1H3;1-2H3
InChIKeyZJADVWXTHAVTMC-UHFFFAOYSA-N
XLogP1.49
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 acetate;ethane?
The IUPAC name of 2-cyanoethyl acetate;ethane (CID 145130643) is 2-cyanoethyl acetate;ethane.
What is the SMILES notation for 2-cyanoethyl acetate;ethane?
The canonical SMILES for 2-cyanoethyl acetate;ethane is CC.CC(=O)OCCC#N.
What is the InChIKey of 2-cyanoethyl acetate;ethane?
The InChIKey is ZJADVWXTHAVTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2.C2H6/c1-5(7)8-4-2-3-6;1-2/h2,4H2,1H3;1-2H3.
What are the key properties of 2-cyanoethyl acetate;ethane?
2-cyanoethyl acetate;ethane has a molecular weight of 143.19 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl acetate;ethane is sourced from PubChem (CID 145130643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).