(E)-N-[[(2S)-oxiran-2-yl]methoxy]-2,3-dihydroinden-1-imine

C12H13NO2 — CID 98552746

IUPAC(E)-N-[[(2S)-oxiran-2-yl]methoxy]-2,3-dihydroinden-1-imine
SMILESc1ccc2c(c1)CC/C2=N\OC[C@@H]1CO1
InChIInChI=1S/C12H13NO2/c1-2-4-11-9(3-1)5-6-12(11)13-15-8-10-7-14-10/h1-4,10H,5-8H2/b13-12+/t10-/m0/s1
InChIKeyMPOHYJRZDMKDNL-ZFEMDRMUSA-N
MW203.24 g/mol
LogP1.75
Rot. Bonds3

About (E)-N-[[(2S)-oxiran-2-yl]methoxy]-2,3-dihydroinden-1-imine

(E)-N-[[(2S)-oxiran-2-yl]methoxy]-2,3-dihydroinden-1-imine (PubChem CID 98552746) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is (E)-N-[[(2S)-oxiran-2-yl]methoxy]-2,3-dihydroinden-1-imine.

Molecular Properties

Compound Name(E)-N-[[(2S)-oxiran-2-yl]methoxy]-2,3-dihydroinden-1-imine
PubChem CID98552746
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name(E)-N-[[(2S)-oxiran-2-yl]methoxy]-2,3-dihydroinden-1-imine
SMILESc1ccc2c(c1)CC/C2=N\OC[C@@H]1CO1
InChIInChI=1S/C12H13NO2/c1-2-4-11-9(3-1)5-6-12(11)13-15-8-10-7-14-10/h1-4,10H,5-8H2/b13-12+/t10-/m0/s1
InChIKeyMPOHYJRZDMKDNL-ZFEMDRMUSA-N
XLogP1.75
TPSA34.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(2S)-oxiran-2-yl]methoxy]-2,3-dihydroinden-1-imine?
The IUPAC name of (E)-N-[[(2S)-oxiran-2-yl]methoxy]-2,3-dihydroinden-1-imine (CID 98552746) is (E)-N-[[(2S)-oxiran-2-yl]methoxy]-2,3-dihydroinden-1-imine.
What is the SMILES notation for (E)-N-[[(2S)-oxiran-2-yl]methoxy]-2,3-dihydroinden-1-imine?
The canonical SMILES for (E)-N-[[(2S)-oxiran-2-yl]methoxy]-2,3-dihydroinden-1-imine is c1ccc2c(c1)CC/C2=N\OC[C@@H]1CO1.
What is the InChIKey of (E)-N-[[(2S)-oxiran-2-yl]methoxy]-2,3-dihydroinden-1-imine?
The InChIKey is MPOHYJRZDMKDNL-ZFEMDRMUSA-N. The full InChI is InChI=1S/C12H13NO2/c1-2-4-11-9(3-1)5-6-12(11)13-15-8-10-7-14-10/h1-4,10H,5-8H2/b13-12+/t10-/m0/s1.
What are the key properties of (E)-N-[[(2S)-oxiran-2-yl]methoxy]-2,3-dihydroinden-1-imine?
(E)-N-[[(2S)-oxiran-2-yl]methoxy]-2,3-dihydroinden-1-imine has a molecular weight of 203.24 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(2S)-oxiran-2-yl]methoxy]-2,3-dihydroinden-1-imine is sourced from PubChem (CID 98552746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).