(5S)-5-(1-bromo-2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one

C10H15BrO2 — CID 14683016

IUPAC(5S)-5-(1-bromo-2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one
SMILESCC1=CC[C@H](C(C)(O)CBr)CC1=O
InChIInChI=1S/C10H15BrO2/c1-7-3-4-8(5-9(7)12)10(2,13)6-11/h3,8,13H,4-6H2,1-2H3/t8-,10?/m0/s1
InChIKeyLHSKKPIXOWUUCB-PEHGTWAWSA-N
MW247.13 g/mol
LogP2.06
Rot. Bonds2

About (5S)-5-(1-bromo-2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one

(5S)-5-(1-bromo-2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one (PubChem CID 14683016) has the molecular formula C10H15BrO2 and a molecular weight of 247.13 g/mol. Its IUPAC name is (5S)-5-(1-bromo-2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-5-(1-bromo-2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one
PubChem CID14683016
Molecular FormulaC10H15BrO2
Molecular Weight247.13 g/mol
Exact Mass246.03
IUPAC Name(5S)-5-(1-bromo-2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one
SMILESCC1=CC[C@H](C(C)(O)CBr)CC1=O
InChIInChI=1S/C10H15BrO2/c1-7-3-4-8(5-9(7)12)10(2,13)6-11/h3,8,13H,4-6H2,1-2H3/t8-,10?/m0/s1
InChIKeyLHSKKPIXOWUUCB-PEHGTWAWSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.13
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1-bromo-2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one?
The IUPAC name of (5S)-5-(1-bromo-2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one (CID 14683016) is (5S)-5-(1-bromo-2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for (5S)-5-(1-bromo-2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one?
The canonical SMILES for (5S)-5-(1-bromo-2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one is CC1=CC[C@H](C(C)(O)CBr)CC1=O.
What is the InChIKey of (5S)-5-(1-bromo-2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one?
The InChIKey is LHSKKPIXOWUUCB-PEHGTWAWSA-N. The full InChI is InChI=1S/C10H15BrO2/c1-7-3-4-8(5-9(7)12)10(2,13)6-11/h3,8,13H,4-6H2,1-2H3/t8-,10?/m0/s1.
What are the key properties of (5S)-5-(1-bromo-2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one?
(5S)-5-(1-bromo-2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one has a molecular weight of 247.13 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(1-bromo-2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 14683016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).