N-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-imine

C13H15NO2 — CID 14893850

IUPACN-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-imine
SMILESc1ccc(N=C2OC3CCCCC3O2)cc1
InChIInChI=1S/C13H15NO2/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h1-3,6-7,11-12H,4-5,8-9H2
InChIKeyCGGORSZCZDFNEN-UHFFFAOYSA-N
MW217.27 g/mol
LogP3.03
Rot. Bonds1

About N-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-imine

N-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-imine (PubChem CID 14893850) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is N-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-imine.

Molecular Properties

Compound NameN-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-imine
PubChem CID14893850
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC NameN-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-imine
SMILESc1ccc(N=C2OC3CCCCC3O2)cc1
InChIInChI=1S/C13H15NO2/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h1-3,6-7,11-12H,4-5,8-9H2
InChIKeyCGGORSZCZDFNEN-UHFFFAOYSA-N
XLogP3.03
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-imine?
The IUPAC name of N-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-imine (CID 14893850) is N-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-imine.
What is the SMILES notation for N-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-imine?
The canonical SMILES for N-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-imine is c1ccc(N=C2OC3CCCCC3O2)cc1.
What is the InChIKey of N-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-imine?
The InChIKey is CGGORSZCZDFNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h1-3,6-7,11-12H,4-5,8-9H2.
What are the key properties of N-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-imine?
N-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-imine has a molecular weight of 217.27 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-imine is sourced from PubChem (CID 14893850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).