(5S)-5-[(2R)-1,2-dibromopropan-2-yl]-2-methylcyclohex-2-en-1-one

C10H14Br2O — CID 171803239

IUPAC(5S)-5-[(2R)-1,2-dibromopropan-2-yl]-2-methylcyclohex-2-en-1-one
SMILESCC1=CC[C@H]([C@@](C)(Br)CBr)CC1=O
InChIInChI=1S/C10H14Br2O/c1-7-3-4-8(5-9(7)13)10(2,12)6-11/h3,8H,4-6H2,1-2H3/t8-,10-/m0/s1
InChIKeyBNXSAQRHCSOAMO-WPRPVWTQSA-N
MW310.03 g/mol
LogP3.46
Rot. Bonds2

About (5S)-5-[(2R)-1,2-dibromopropan-2-yl]-2-methylcyclohex-2-en-1-one

(5S)-5-[(2R)-1,2-dibromopropan-2-yl]-2-methylcyclohex-2-en-1-one (PubChem CID 171803239) has the molecular formula C10H14Br2O and a molecular weight of 310.03 g/mol. Its IUPAC name is (5S)-5-[(2R)-1,2-dibromopropan-2-yl]-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-5-[(2R)-1,2-dibromopropan-2-yl]-2-methylcyclohex-2-en-1-one
PubChem CID171803239
Molecular FormulaC10H14Br2O
Molecular Weight310.03 g/mol
Exact Mass307.94
IUPAC Name(5S)-5-[(2R)-1,2-dibromopropan-2-yl]-2-methylcyclohex-2-en-1-one
SMILESCC1=CC[C@H]([C@@](C)(Br)CBr)CC1=O
InChIInChI=1S/C10H14Br2O/c1-7-3-4-8(5-9(7)13)10(2,12)6-11/h3,8H,4-6H2,1-2H3/t8-,10-/m0/s1
InChIKeyBNXSAQRHCSOAMO-WPRPVWTQSA-N
XLogP3.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.03
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[(2R)-1,2-dibromopropan-2-yl]-2-methylcyclohex-2-en-1-one?
The IUPAC name of (5S)-5-[(2R)-1,2-dibromopropan-2-yl]-2-methylcyclohex-2-en-1-one (CID 171803239) is (5S)-5-[(2R)-1,2-dibromopropan-2-yl]-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for (5S)-5-[(2R)-1,2-dibromopropan-2-yl]-2-methylcyclohex-2-en-1-one?
The canonical SMILES for (5S)-5-[(2R)-1,2-dibromopropan-2-yl]-2-methylcyclohex-2-en-1-one is CC1=CC[C@H]([C@@](C)(Br)CBr)CC1=O.
What is the InChIKey of (5S)-5-[(2R)-1,2-dibromopropan-2-yl]-2-methylcyclohex-2-en-1-one?
The InChIKey is BNXSAQRHCSOAMO-WPRPVWTQSA-N. The full InChI is InChI=1S/C10H14Br2O/c1-7-3-4-8(5-9(7)13)10(2,12)6-11/h3,8H,4-6H2,1-2H3/t8-,10-/m0/s1.
What are the key properties of (5S)-5-[(2R)-1,2-dibromopropan-2-yl]-2-methylcyclohex-2-en-1-one?
(5S)-5-[(2R)-1,2-dibromopropan-2-yl]-2-methylcyclohex-2-en-1-one has a molecular weight of 310.03 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2R)-1,2-dibromopropan-2-yl]-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 171803239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).