(5S)-5-(1-bromopropan-2-yl)-2-methylcyclohex-2-en-1-one

C10H15BrO — CID 171803236

IUPAC(5S)-5-(1-bromopropan-2-yl)-2-methylcyclohex-2-en-1-one
SMILESCC1=CC[C@H](C(C)CBr)CC1=O
InChIInChI=1S/C10H15BrO/c1-7-3-4-9(5-10(7)12)8(2)6-11/h3,8-9H,4-6H2,1-2H3/t8?,9-/m0/s1
InChIKeyWNHFFEIUQUKGGC-GKAPJAKFSA-N
MW231.13 g/mol
LogP2.94
Rot. Bonds2

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

(5S)-5-(1-bromopropan-2-yl)-2-methylcyclohex-2-en-1-one (PubChem CID 171803236) has the molecular formula C10H15BrO and a molecular weight of 231.13 g/mol. Its IUPAC name is (5S)-5-(1-bromopropan-2-yl)-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-5-(1-bromopropan-2-yl)-2-methylcyclohex-2-en-1-one
PubChem CID171803236
Molecular FormulaC10H15BrO
Molecular Weight231.13 g/mol
Exact Mass230.03
IUPAC Name(5S)-5-(1-bromopropan-2-yl)-2-methylcyclohex-2-en-1-one
SMILESCC1=CC[C@H](C(C)CBr)CC1=O
InChIInChI=1S/C10H15BrO/c1-7-3-4-9(5-10(7)12)8(2)6-11/h3,8-9H,4-6H2,1-2H3/t8?,9-/m0/s1
InChIKeyWNHFFEIUQUKGGC-GKAPJAKFSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.13
LogP ≤ 52.94
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-(1-bromopropan-2-yl)-2-methylcyclohex-2-en-1-one?
The IUPAC name of (5S)-5-(1-bromopropan-2-yl)-2-methylcyclohex-2-en-1-one (CID 171803236) is (5S)-5-(1-bromopropan-2-yl)-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for (5S)-5-(1-bromopropan-2-yl)-2-methylcyclohex-2-en-1-one?
The canonical SMILES for (5S)-5-(1-bromopropan-2-yl)-2-methylcyclohex-2-en-1-one is CC1=CC[C@H](C(C)CBr)CC1=O.
What is the InChIKey of (5S)-5-(1-bromopropan-2-yl)-2-methylcyclohex-2-en-1-one?
The InChIKey is WNHFFEIUQUKGGC-GKAPJAKFSA-N. The full InChI is InChI=1S/C10H15BrO/c1-7-3-4-9(5-10(7)12)8(2)6-11/h3,8-9H,4-6H2,1-2H3/t8?,9-/m0/s1.
What are the key properties of (5S)-5-(1-bromopropan-2-yl)-2-methylcyclohex-2-en-1-one?
(5S)-5-(1-bromopropan-2-yl)-2-methylcyclohex-2-en-1-one has a molecular weight of 231.13 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(1-bromopropan-2-yl)-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 171803236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).