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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Related Compounds

ethyl 7-bromo-4-hydroxy-2,3-dihydrochromene-4-carboximidate
CID 118957466
ethyl (4R)-7-bromo-4-hydroxy-1,3-dihydroisochromene-4-carboxylate
CID 125481091
ethyl (7S)-3-bromo-7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carboxylate
CID 122623762
ethyl 2-(2-amino-6-bromo-3,4-dihydro-1H-naphthalen-2-yl)acetate
CID 79849161
1-(aminomethyl)-6-bromo-3,4-dihydro-2H-naphthalen-1-ol
CID 83913110
ethyl 6-bromo-5'-oxospiro[1,2-dihydroindene-3,3'-pyrrolidine]-2'-carboxylate
CID 105360270
6-bromospiro[1,2-dihydroindene-3,1'-cyclopropane];ethane
CID 145339117
ethyl 6-bromo-2-(methylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 63632055
6-bromo-2-(propoxymethyl)-3,4-dihydro-1H-naphthalen-2-ol
CID 79567932
5-bromo-1-[bromo(difluoro)methyl]-2,3-dihydroinden-1-ol
CID 107140447
ethyl 1-phenylcyclopropane-1-carboximidate
CID 63079702
7-bromo-3,3,4,4-tetramethyl-1,2-dihydronaphthalene
CID 175335793

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).