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

C14H18N4O2 — CID 23796654

IUPACmethyl 3-cyano-2-(dimethylaminomethylideneamino)-5,6,7,8-tetrahydroindolizine-1-carboxylate
SMILESCOC(=O)c1c(/N=C/N(C)C)c(C#N)n2c1CCCC2
InChIInChI=1S/C14H18N4O2/c1-17(2)9-16-13-11(8-15)18-7-5-4-6-10(18)12(13)14(19)20-3/h9H,4-7H2,1-3H3/b16-9+
InChIKeyOURXUCDDZYLVPZ-CXUHLZMHSA-N
MW274.32 g/mol
LogP1.70
Rot. Bonds3

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

methyl 3-cyano-2-(dimethylaminomethylideneamino)-5,6,7,8-tetrahydroindolizine-1-carboxylate (PubChem CID 23796654) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 3-cyano-2-(dimethylaminomethylideneamino)-5,6,7,8-tetrahydroindolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyano-2-(dimethylaminomethylideneamino)-5,6,7,8-tetrahydroindolizine-1-carboxylate
PubChem CID23796654
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Namemethyl 3-cyano-2-(dimethylaminomethylideneamino)-5,6,7,8-tetrahydroindolizine-1-carboxylate
SMILESCOC(=O)c1c(/N=C/N(C)C)c(C#N)n2c1CCCC2
InChIInChI=1S/C14H18N4O2/c1-17(2)9-16-13-11(8-15)18-7-5-4-6-10(18)12(13)14(19)20-3/h9H,4-7H2,1-3H3/b16-9+
InChIKeyOURXUCDDZYLVPZ-CXUHLZMHSA-N
XLogP1.70
TPSA70.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.70
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 methyl 3-cyano-2-(dimethylaminomethylideneamino)-5,6,7,8-tetrahydroindolizine-1-carboxylate?
The IUPAC name of methyl 3-cyano-2-(dimethylaminomethylideneamino)-5,6,7,8-tetrahydroindolizine-1-carboxylate (CID 23796654) is methyl 3-cyano-2-(dimethylaminomethylideneamino)-5,6,7,8-tetrahydroindolizine-1-carboxylate.
What is the SMILES notation for methyl 3-cyano-2-(dimethylaminomethylideneamino)-5,6,7,8-tetrahydroindolizine-1-carboxylate?
The canonical SMILES for methyl 3-cyano-2-(dimethylaminomethylideneamino)-5,6,7,8-tetrahydroindolizine-1-carboxylate is COC(=O)c1c(/N=C/N(C)C)c(C#N)n2c1CCCC2.
What is the InChIKey of methyl 3-cyano-2-(dimethylaminomethylideneamino)-5,6,7,8-tetrahydroindolizine-1-carboxylate?
The InChIKey is OURXUCDDZYLVPZ-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-17(2)9-16-13-11(8-15)18-7-5-4-6-10(18)12(13)14(19)20-3/h9H,4-7H2,1-3H3/b16-9+.
What are the key properties of methyl 3-cyano-2-(dimethylaminomethylideneamino)-5,6,7,8-tetrahydroindolizine-1-carboxylate?
methyl 3-cyano-2-(dimethylaminomethylideneamino)-5,6,7,8-tetrahydroindolizine-1-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2-(dimethylaminomethylideneamino)-5,6,7,8-tetrahydroindolizine-1-carboxylate is sourced from PubChem (CID 23796654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).