4'-Aminodispiro[cyclohexane-1,6'-[3]azabicyclo[3.1.0]hex[3]ene-2',2''-[1,3]dioxolane]-1',5'-dicarbonitrile

C14H16N4O2 — CID 5298013

IUPAC—
SMILESN#CC12C(N)=NC3(OCCO3)C1(C#N)C21CCCCC1
InChIInChI=1S/C14H16N4O2/c15-8-12-10(17)18-14(19-6-7-20-14)13(12,9-16)11(12)4-2-1-3-5-11/h1-7H2,(H2,17,18)
InChIKeyXDXVEWOTYAXUFQ-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.04
Rot. Bonds

About 4'-Aminodispiro[cyclohexane-1,6'-[3]azabicyclo[3.1.0]hex[3]ene-2',2''-[1,3]dioxolane]-1',5'-dicarbonitrile

4'-Aminodispiro[cyclohexane-1,6'-[3]azabicyclo[3.1.0]hex[3]ene-2',2''-[1,3]dioxolane]-1',5'-dicarbonitrile (PubChem CID 5298013) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol.

Molecular Properties

Compound Name4'-Aminodispiro[cyclohexane-1,6'-[3]azabicyclo[3.1.0]hex[3]ene-2',2''-[1,3]dioxolane]-1',5'-dicarbonitrile
PubChem CID5298013
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name—
SMILESN#CC12C(N)=NC3(OCCO3)C1(C#N)C21CCCCC1
InChIInChI=1S/C14H16N4O2/c15-8-12-10(17)18-14(19-6-7-20-14)13(12,9-16)11(12)4-2-1-3-5-11/h1-7H2,(H2,17,18)
InChIKeyXDXVEWOTYAXUFQ-UHFFFAOYSA-N
XLogP1.04
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4'-Aminodispiro[cyclohexane-1,6'-[3]azabicyclo[3.1.0]hex[3]ene-2',2''-[1,3]dioxolane]-1',5'-dicarbonitrile?
The IUPAC name of 4'-Aminodispiro[cyclohexane-1,6'-[3]azabicyclo[3.1.0]hex[3]ene-2',2''-[1,3]dioxolane]-1',5'-dicarbonitrile (CID 5298013) is not available.
What is the SMILES notation for 4'-Aminodispiro[cyclohexane-1,6'-[3]azabicyclo[3.1.0]hex[3]ene-2',2''-[1,3]dioxolane]-1',5'-dicarbonitrile?
The canonical SMILES for 4'-Aminodispiro[cyclohexane-1,6'-[3]azabicyclo[3.1.0]hex[3]ene-2',2''-[1,3]dioxolane]-1',5'-dicarbonitrile is N#CC12C(N)=NC3(OCCO3)C1(C#N)C21CCCCC1.
What is the InChIKey of 4'-Aminodispiro[cyclohexane-1,6'-[3]azabicyclo[3.1.0]hex[3]ene-2',2''-[1,3]dioxolane]-1',5'-dicarbonitrile?
The InChIKey is XDXVEWOTYAXUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c15-8-12-10(17)18-14(19-6-7-20-14)13(12,9-16)11(12)4-2-1-3-5-11/h1-7H2,(H2,17,18).
What are the key properties of 4'-Aminodispiro[cyclohexane-1,6'-[3]azabicyclo[3.1.0]hex[3]ene-2',2''-[1,3]dioxolane]-1',5'-dicarbonitrile?
4'-Aminodispiro[cyclohexane-1,6'-[3]azabicyclo[3.1.0]hex[3]ene-2',2''-[1,3]dioxolane]-1',5'-dicarbonitrile has a molecular weight of 272.31 g/mol, XLogP of 1.04, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-Aminodispiro[cyclohexane-1,6'-[3]azabicyclo[3.1.0]hex[3]ene-2',2''-[1,3]dioxolane]-1',5'-dicarbonitrile is sourced from PubChem (CID 5298013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).