ethyl 3-[2-(dicyanomethylidene)-1,3-diazinan-1-yl]propanoate

C12H16N4O2 — CID 150818622

IUPACethyl 3-[2-(dicyanomethylidene)-1,3-diazinan-1-yl]propanoate
SMILESCCOC(=O)CCN1CCCNC1=C(C#N)C#N
InChIInChI=1S/C12H16N4O2/c1-2-18-11(17)4-7-16-6-3-5-15-12(16)10(8-13)9-14/h15H,2-7H2,1H3
InChIKeyKJLCSFDISAYOOV-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.49
Rot. Bonds4

About ethyl 3-[2-(dicyanomethylidene)-1,3-diazinan-1-yl]propanoate

ethyl 3-[2-(dicyanomethylidene)-1,3-diazinan-1-yl]propanoate (PubChem CID 150818622) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is ethyl 3-[2-(dicyanomethylidene)-1,3-diazinan-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(dicyanomethylidene)-1,3-diazinan-1-yl]propanoate
PubChem CID150818622
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Nameethyl 3-[2-(dicyanomethylidene)-1,3-diazinan-1-yl]propanoate
SMILESCCOC(=O)CCN1CCCNC1=C(C#N)C#N
InChIInChI=1S/C12H16N4O2/c1-2-18-11(17)4-7-16-6-3-5-15-12(16)10(8-13)9-14/h15H,2-7H2,1H3
InChIKeyKJLCSFDISAYOOV-UHFFFAOYSA-N
XLogP0.49
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(dicyanomethylidene)-1,3-diazinan-1-yl]propanoate?
The IUPAC name of ethyl 3-[2-(dicyanomethylidene)-1,3-diazinan-1-yl]propanoate (CID 150818622) is ethyl 3-[2-(dicyanomethylidene)-1,3-diazinan-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(dicyanomethylidene)-1,3-diazinan-1-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(dicyanomethylidene)-1,3-diazinan-1-yl]propanoate is CCOC(=O)CCN1CCCNC1=C(C#N)C#N.
What is the InChIKey of ethyl 3-[2-(dicyanomethylidene)-1,3-diazinan-1-yl]propanoate?
The InChIKey is KJLCSFDISAYOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-2-18-11(17)4-7-16-6-3-5-15-12(16)10(8-13)9-14/h15H,2-7H2,1H3.
What are the key properties of ethyl 3-[2-(dicyanomethylidene)-1,3-diazinan-1-yl]propanoate?
ethyl 3-[2-(dicyanomethylidene)-1,3-diazinan-1-yl]propanoate has a molecular weight of 248.29 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(dicyanomethylidene)-1,3-diazinan-1-yl]propanoate is sourced from PubChem (CID 150818622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).