2-amino-4,4-diethoxyspiro[3-azoniabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile

C16H23N4O2+ — CID 4605711

IUPAC2-amino-4,4-diethoxyspiro[3-azoniabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile
SMILESCCOC1(OCC)[NH+]=C(N)C2(C#N)C3(CCCCC3)C12C#N
InChIInChI=1S/C16H22N4O2/c1-3-21-16(22-4-2)15(11-18)13(8-6-5-7-9-13)14(15,10-17)12(19)20-16/h3-9H2,1-2H3,(H2,19,20)/p+1
InChIKeyMHKZZGLGCXSEEQ-UHFFFAOYSA-O
MW303.39 g/mol
LogP0.15
Rot. Bonds4

About 2-amino-4,4-diethoxyspiro[3-azoniabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile

2-amino-4,4-diethoxyspiro[3-azoniabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile (PubChem CID 4605711) has the molecular formula C16H23N4O2+ and a molecular weight of 303.39 g/mol. Its IUPAC name is 2-amino-4,4-diethoxyspiro[3-azoniabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4,4-diethoxyspiro[3-azoniabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile
PubChem CID4605711
Molecular FormulaC16H23N4O2+
Molecular Weight303.39 g/mol
Exact Mass303.18
IUPAC Name2-amino-4,4-diethoxyspiro[3-azoniabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile
SMILESCCOC1(OCC)[NH+]=C(N)C2(C#N)C3(CCCCC3)C12C#N
InChIInChI=1S/C16H22N4O2/c1-3-21-16(22-4-2)15(11-18)13(8-6-5-7-9-13)14(15,10-17)12(19)20-16/h3-9H2,1-2H3,(H2,19,20)/p+1
InChIKeyMHKZZGLGCXSEEQ-UHFFFAOYSA-O
XLogP0.15
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,4-diethoxyspiro[3-azoniabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile?
The IUPAC name of 2-amino-4,4-diethoxyspiro[3-azoniabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile (CID 4605711) is 2-amino-4,4-diethoxyspiro[3-azoniabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4,4-diethoxyspiro[3-azoniabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile?
The canonical SMILES for 2-amino-4,4-diethoxyspiro[3-azoniabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile is CCOC1(OCC)[NH+]=C(N)C2(C#N)C3(CCCCC3)C12C#N.
What is the InChIKey of 2-amino-4,4-diethoxyspiro[3-azoniabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile?
The InChIKey is MHKZZGLGCXSEEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22N4O2/c1-3-21-16(22-4-2)15(11-18)13(8-6-5-7-9-13)14(15,10-17)12(19)20-16/h3-9H2,1-2H3,(H2,19,20)/p+1.
What are the key properties of 2-amino-4,4-diethoxyspiro[3-azoniabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile?
2-amino-4,4-diethoxyspiro[3-azoniabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile has a molecular weight of 303.39 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,4-diethoxyspiro[3-azoniabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile is sourced from PubChem (CID 4605711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).