ethyl (1S)-5-bromo-1-hydroxy-2,3-dihydroindene-1-carboximidate

C12H14BrNO2 — CID 125481759

IUPACethyl (1S)-5-bromo-1-hydroxy-2,3-dihydroindene-1-carboximidate
SMILES[H]/N=C(\OCC)[C@]1(O)CCc2cc(Br)ccc21
InChIInChI=1S/C12H14BrNO2/c1-2-16-11(14)12(15)6-5-8-7-9(13)3-4-10(8)12/h3-4,7,14-15H,2,5-6H2,1H3/b14-11-/t12-/m0/s1
InChIKeySVSPVTNOFOXECG-PBBNAPBQSA-N
MW284.15 g/mol
LogP2.60
Rot. Bonds2

About ethyl (1S)-5-bromo-1-hydroxy-2,3-dihydroindene-1-carboximidate

ethyl (1S)-5-bromo-1-hydroxy-2,3-dihydroindene-1-carboximidate (PubChem CID 125481759) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is ethyl (1S)-5-bromo-1-hydroxy-2,3-dihydroindene-1-carboximidate.

Molecular Properties

Compound Nameethyl (1S)-5-bromo-1-hydroxy-2,3-dihydroindene-1-carboximidate
PubChem CID125481759
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Nameethyl (1S)-5-bromo-1-hydroxy-2,3-dihydroindene-1-carboximidate
SMILES[H]/N=C(\OCC)[C@]1(O)CCc2cc(Br)ccc21
InChIInChI=1S/C12H14BrNO2/c1-2-16-11(14)12(15)6-5-8-7-9(13)3-4-10(8)12/h3-4,7,14-15H,2,5-6H2,1H3/b14-11-/t12-/m0/s1
InChIKeySVSPVTNOFOXECG-PBBNAPBQSA-N
XLogP2.60
TPSA53.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-5-bromo-1-hydroxy-2,3-dihydroindene-1-carboximidate?
The IUPAC name of ethyl (1S)-5-bromo-1-hydroxy-2,3-dihydroindene-1-carboximidate (CID 125481759) is ethyl (1S)-5-bromo-1-hydroxy-2,3-dihydroindene-1-carboximidate.
What is the SMILES notation for ethyl (1S)-5-bromo-1-hydroxy-2,3-dihydroindene-1-carboximidate?
The canonical SMILES for ethyl (1S)-5-bromo-1-hydroxy-2,3-dihydroindene-1-carboximidate is [H]/N=C(\OCC)[C@]1(O)CCc2cc(Br)ccc21.
What is the InChIKey of ethyl (1S)-5-bromo-1-hydroxy-2,3-dihydroindene-1-carboximidate?
The InChIKey is SVSPVTNOFOXECG-PBBNAPBQSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-2-16-11(14)12(15)6-5-8-7-9(13)3-4-10(8)12/h3-4,7,14-15H,2,5-6H2,1H3/b14-11-/t12-/m0/s1.
What are the key properties of ethyl (1S)-5-bromo-1-hydroxy-2,3-dihydroindene-1-carboximidate?
ethyl (1S)-5-bromo-1-hydroxy-2,3-dihydroindene-1-carboximidate has a molecular weight of 284.15 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-5-bromo-1-hydroxy-2,3-dihydroindene-1-carboximidate is sourced from PubChem (CID 125481759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).