(4aS,9bS)-N-ethyl-4,4a,5,9b-tetrahydro-1H-indeno[1,2-d][1,3]oxazin-2-imine

C13H16N2O — CID 135697564

IUPAC(4aS,9bS)-N-ethyl-4,4a,5,9b-tetrahydro-1H-indeno[1,2-d][1,3]oxazin-2-imine
SMILESCC/N=C1/N[C@@H]2c3ccccc3C[C@@H]2CO1
InChIInChI=1S/C13H16N2O/c1-2-14-13-15-12-10(8-16-13)7-9-5-3-4-6-11(9)12/h3-6,10,12H,2,7-8H2,1H3,(H,14,15)/t10-,12+/m1/s1
InChIKeyWBDISORXHKWYDG-PWSUYJOCSA-N
MW216.28 g/mol
LogP1.90
Rot. Bonds1

About (4aS,9bS)-N-ethyl-4,4a,5,9b-tetrahydro-1H-indeno[1,2-d][1,3]oxazin-2-imine

(4aS,9bS)-N-ethyl-4,4a,5,9b-tetrahydro-1H-indeno[1,2-d][1,3]oxazin-2-imine (PubChem CID 135697564) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is (4aS,9bS)-N-ethyl-4,4a,5,9b-tetrahydro-1H-indeno[1,2-d][1,3]oxazin-2-imine.

Molecular Properties

Compound Name(4aS,9bS)-N-ethyl-4,4a,5,9b-tetrahydro-1H-indeno[1,2-d][1,3]oxazin-2-imine
PubChem CID135697564
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name(4aS,9bS)-N-ethyl-4,4a,5,9b-tetrahydro-1H-indeno[1,2-d][1,3]oxazin-2-imine
SMILESCC/N=C1/N[C@@H]2c3ccccc3C[C@@H]2CO1
InChIInChI=1S/C13H16N2O/c1-2-14-13-15-12-10(8-16-13)7-9-5-3-4-6-11(9)12/h3-6,10,12H,2,7-8H2,1H3,(H,14,15)/t10-,12+/m1/s1
InChIKeyWBDISORXHKWYDG-PWSUYJOCSA-N
XLogP1.90
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (4aS,9bS)-N-ethyl-4,4a,5,9b-tetrahydro-1H-indeno[1,2-d][1,3]oxazin-2-imine?
The IUPAC name of (4aS,9bS)-N-ethyl-4,4a,5,9b-tetrahydro-1H-indeno[1,2-d][1,3]oxazin-2-imine (CID 135697564) is (4aS,9bS)-N-ethyl-4,4a,5,9b-tetrahydro-1H-indeno[1,2-d][1,3]oxazin-2-imine.
What is the SMILES notation for (4aS,9bS)-N-ethyl-4,4a,5,9b-tetrahydro-1H-indeno[1,2-d][1,3]oxazin-2-imine?
The canonical SMILES for (4aS,9bS)-N-ethyl-4,4a,5,9b-tetrahydro-1H-indeno[1,2-d][1,3]oxazin-2-imine is CC/N=C1/N[C@@H]2c3ccccc3C[C@@H]2CO1.
What is the InChIKey of (4aS,9bS)-N-ethyl-4,4a,5,9b-tetrahydro-1H-indeno[1,2-d][1,3]oxazin-2-imine?
The InChIKey is WBDISORXHKWYDG-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H16N2O/c1-2-14-13-15-12-10(8-16-13)7-9-5-3-4-6-11(9)12/h3-6,10,12H,2,7-8H2,1H3,(H,14,15)/t10-,12+/m1/s1.
What are the key properties of (4aS,9bS)-N-ethyl-4,4a,5,9b-tetrahydro-1H-indeno[1,2-d][1,3]oxazin-2-imine?
(4aS,9bS)-N-ethyl-4,4a,5,9b-tetrahydro-1H-indeno[1,2-d][1,3]oxazin-2-imine has a molecular weight of 216.28 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bS)-N-ethyl-4,4a,5,9b-tetrahydro-1H-indeno[1,2-d][1,3]oxazin-2-imine is sourced from PubChem (CID 135697564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).