ethyl 2-cyanoacetate;propanedinitrile

C8H9N3O2 — CID 175044548

IUPACethyl 2-cyanoacetate;propanedinitrile
SMILESCCOC(=O)CC#N.N#CCC#N
InChIInChI=1S/C5H7NO2.C3H2N2/c1-2-8-5(7)3-4-6;4-2-1-3-5/h2-3H2,1H3;1H2
InChIKeyCUSQHTLSMCJNKI-UHFFFAOYSA-N
MW179.18 g/mol
LogP0.89
Rot. Bonds2

About ethyl 2-cyanoacetate;propanedinitrile

ethyl 2-cyanoacetate;propanedinitrile (PubChem CID 175044548) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is ethyl 2-cyanoacetate;propanedinitrile.

Molecular Properties

Compound Nameethyl 2-cyanoacetate;propanedinitrile
PubChem CID175044548
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Nameethyl 2-cyanoacetate;propanedinitrile
SMILESCCOC(=O)CC#N.N#CCC#N
InChIInChI=1S/C5H7NO2.C3H2N2/c1-2-8-5(7)3-4-6;4-2-1-3-5/h2-3H2,1H3;1H2
InChIKeyCUSQHTLSMCJNKI-UHFFFAOYSA-N
XLogP0.89
TPSA97.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyanoacetate;propanedinitrile?
The IUPAC name of ethyl 2-cyanoacetate;propanedinitrile (CID 175044548) is ethyl 2-cyanoacetate;propanedinitrile.
What is the SMILES notation for ethyl 2-cyanoacetate;propanedinitrile?
The canonical SMILES for ethyl 2-cyanoacetate;propanedinitrile is CCOC(=O)CC#N.N#CCC#N.
What is the InChIKey of ethyl 2-cyanoacetate;propanedinitrile?
The InChIKey is CUSQHTLSMCJNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2.C3H2N2/c1-2-8-5(7)3-4-6;4-2-1-3-5/h2-3H2,1H3;1H2.
What are the key properties of ethyl 2-cyanoacetate;propanedinitrile?
ethyl 2-cyanoacetate;propanedinitrile has a molecular weight of 179.18 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyanoacetate;propanedinitrile is sourced from PubChem (CID 175044548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).