(2'R,3S)-5-bromo-2'-isocyanatospiro[1,2-dihydroindene-3,1'-cyclopropane]

C12H10BrNO — CID 129294096

IUPAC(2'R,3S)-5-bromo-2'-isocyanatospiro[1,2-dihydroindene-3,1'-cyclopropane]
SMILESO=C=N[C@@H]1C[C@]12CCc1ccc(Br)cc12
InChIInChI=1S/C12H10BrNO/c13-9-2-1-8-3-4-12(10(8)5-9)6-11(12)14-7-15/h1-2,5,11H,3-4,6H2/t11-,12+/m1/s1
InChIKeyVQFREHICXKRPSK-NEPJUHHUSA-N
MW264.12 g/mol
LogP2.74
Rot. Bonds1

About (2'R,3S)-5-bromo-2'-isocyanatospiro[1,2-dihydroindene-3,1'-cyclopropane]

(2'R,3S)-5-bromo-2'-isocyanatospiro[1,2-dihydroindene-3,1'-cyclopropane] (PubChem CID 129294096) has the molecular formula C12H10BrNO and a molecular weight of 264.12 g/mol. Its IUPAC name is (2'R,3S)-5-bromo-2'-isocyanatospiro[1,2-dihydroindene-3,1'-cyclopropane].

Molecular Properties

Compound Name(2'R,3S)-5-bromo-2'-isocyanatospiro[1,2-dihydroindene-3,1'-cyclopropane]
PubChem CID129294096
Molecular FormulaC12H10BrNO
Molecular Weight264.12 g/mol
Exact Mass262.99
IUPAC Name(2'R,3S)-5-bromo-2'-isocyanatospiro[1,2-dihydroindene-3,1'-cyclopropane]
SMILESO=C=N[C@@H]1C[C@]12CCc1ccc(Br)cc12
InChIInChI=1S/C12H10BrNO/c13-9-2-1-8-3-4-12(10(8)5-9)6-11(12)14-7-15/h1-2,5,11H,3-4,6H2/t11-,12+/m1/s1
InChIKeyVQFREHICXKRPSK-NEPJUHHUSA-N
XLogP2.74
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.12
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2'R,3S)-5-bromo-2'-isocyanatospiro[1,2-dihydroindene-3,1'-cyclopropane]?
The IUPAC name of (2'R,3S)-5-bromo-2'-isocyanatospiro[1,2-dihydroindene-3,1'-cyclopropane] (CID 129294096) is (2'R,3S)-5-bromo-2'-isocyanatospiro[1,2-dihydroindene-3,1'-cyclopropane].
What is the SMILES notation for (2'R,3S)-5-bromo-2'-isocyanatospiro[1,2-dihydroindene-3,1'-cyclopropane]?
The canonical SMILES for (2'R,3S)-5-bromo-2'-isocyanatospiro[1,2-dihydroindene-3,1'-cyclopropane] is O=C=N[C@@H]1C[C@]12CCc1ccc(Br)cc12.
What is the InChIKey of (2'R,3S)-5-bromo-2'-isocyanatospiro[1,2-dihydroindene-3,1'-cyclopropane]?
The InChIKey is VQFREHICXKRPSK-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H10BrNO/c13-9-2-1-8-3-4-12(10(8)5-9)6-11(12)14-7-15/h1-2,5,11H,3-4,6H2/t11-,12+/m1/s1.
What are the key properties of (2'R,3S)-5-bromo-2'-isocyanatospiro[1,2-dihydroindene-3,1'-cyclopropane]?
(2'R,3S)-5-bromo-2'-isocyanatospiro[1,2-dihydroindene-3,1'-cyclopropane] has a molecular weight of 264.12 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3S)-5-bromo-2'-isocyanatospiro[1,2-dihydroindene-3,1'-cyclopropane] is sourced from PubChem (CID 129294096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).