ethyl 1-cyano-2-(dimethylaminomethylideneamino)-5,6,7,8-tetrahydroindolizine-3-carboxylate

C15H20N4O2 — CID 7203807

IUPACethyl 1-cyano-2-(dimethylaminomethylideneamino)-5,6,7,8-tetrahydroindolizine-3-carboxylate
SMILESCCOC(=O)c1c(/N=C/N(C)C)c(C#N)c2n1CCCC2
InChIInChI=1S/C15H20N4O2/c1-4-21-15(20)14-13(17-10-18(2)3)11(9-16)12-7-5-6-8-19(12)14/h10H,4-8H2,1-3H3/b17-10+
InChIKeyMZJYKUBJAKVQSO-LICLKQGHSA-N
MW288.35 g/mol
LogP2.09
Rot. Bonds4

About ethyl 1-cyano-2-(dimethylaminomethylideneamino)-5,6,7,8-tetrahydroindolizine-3-carboxylate

ethyl 1-cyano-2-(dimethylaminomethylideneamino)-5,6,7,8-tetrahydroindolizine-3-carboxylate (PubChem CID 7203807) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl 1-cyano-2-(dimethylaminomethylideneamino)-5,6,7,8-tetrahydroindolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyano-2-(dimethylaminomethylideneamino)-5,6,7,8-tetrahydroindolizine-3-carboxylate
PubChem CID7203807
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Nameethyl 1-cyano-2-(dimethylaminomethylideneamino)-5,6,7,8-tetrahydroindolizine-3-carboxylate
SMILESCCOC(=O)c1c(/N=C/N(C)C)c(C#N)c2n1CCCC2
InChIInChI=1S/C15H20N4O2/c1-4-21-15(20)14-13(17-10-18(2)3)11(9-16)12-7-5-6-8-19(12)14/h10H,4-8H2,1-3H3/b17-10+
InChIKeyMZJYKUBJAKVQSO-LICLKQGHSA-N
XLogP2.09
TPSA70.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyano-2-(dimethylaminomethylideneamino)-5,6,7,8-tetrahydroindolizine-3-carboxylate?
The IUPAC name of ethyl 1-cyano-2-(dimethylaminomethylideneamino)-5,6,7,8-tetrahydroindolizine-3-carboxylate (CID 7203807) is ethyl 1-cyano-2-(dimethylaminomethylideneamino)-5,6,7,8-tetrahydroindolizine-3-carboxylate.
What is the SMILES notation for ethyl 1-cyano-2-(dimethylaminomethylideneamino)-5,6,7,8-tetrahydroindolizine-3-carboxylate?
The canonical SMILES for ethyl 1-cyano-2-(dimethylaminomethylideneamino)-5,6,7,8-tetrahydroindolizine-3-carboxylate is CCOC(=O)c1c(/N=C/N(C)C)c(C#N)c2n1CCCC2.
What is the InChIKey of ethyl 1-cyano-2-(dimethylaminomethylideneamino)-5,6,7,8-tetrahydroindolizine-3-carboxylate?
The InChIKey is MZJYKUBJAKVQSO-LICLKQGHSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-4-21-15(20)14-13(17-10-18(2)3)11(9-16)12-7-5-6-8-19(12)14/h10H,4-8H2,1-3H3/b17-10+.
What are the key properties of ethyl 1-cyano-2-(dimethylaminomethylideneamino)-5,6,7,8-tetrahydroindolizine-3-carboxylate?
ethyl 1-cyano-2-(dimethylaminomethylideneamino)-5,6,7,8-tetrahydroindolizine-3-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyano-2-(dimethylaminomethylideneamino)-5,6,7,8-tetrahydroindolizine-3-carboxylate is sourced from PubChem (CID 7203807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).