(6S)-6-bromo-2-propan-2-ylcyclohexa-2,4-dien-1-one

C9H11BrO — CID 173469875

IUPAC(6S)-6-bromo-2-propan-2-ylcyclohexa-2,4-dien-1-one
SMILESCC(C)C1=CC=C[C@H](Br)C1=O
InChIInChI=1S/C9H11BrO/c1-6(2)7-4-3-5-8(10)9(7)11/h3-6,8H,1-2H3/t8-/m0/s1
InChIKeyZEKOUKCOSFSEKZ-QMMMGPOBSA-N
MW215.09 g/mol
LogP2.47
Rot. Bonds1

About (6S)-6-bromo-2-propan-2-ylcyclohexa-2,4-dien-1-one

(6S)-6-bromo-2-propan-2-ylcyclohexa-2,4-dien-1-one (PubChem CID 173469875) has the molecular formula C9H11BrO and a molecular weight of 215.09 g/mol. Its IUPAC name is (6S)-6-bromo-2-propan-2-ylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6S)-6-bromo-2-propan-2-ylcyclohexa-2,4-dien-1-one
PubChem CID173469875
Molecular FormulaC9H11BrO
Molecular Weight215.09 g/mol
Exact Mass214.00
IUPAC Name(6S)-6-bromo-2-propan-2-ylcyclohexa-2,4-dien-1-one
SMILESCC(C)C1=CC=C[C@H](Br)C1=O
InChIInChI=1S/C9H11BrO/c1-6(2)7-4-3-5-8(10)9(7)11/h3-6,8H,1-2H3/t8-/m0/s1
InChIKeyZEKOUKCOSFSEKZ-QMMMGPOBSA-N
XLogP2.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.09
LogP ≤ 52.47
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 (6S)-6-bromo-2-propan-2-ylcyclohexa-2,4-dien-1-one?
The IUPAC name of (6S)-6-bromo-2-propan-2-ylcyclohexa-2,4-dien-1-one (CID 173469875) is (6S)-6-bromo-2-propan-2-ylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6S)-6-bromo-2-propan-2-ylcyclohexa-2,4-dien-1-one?
The canonical SMILES for (6S)-6-bromo-2-propan-2-ylcyclohexa-2,4-dien-1-one is CC(C)C1=CC=C[C@H](Br)C1=O.
What is the InChIKey of (6S)-6-bromo-2-propan-2-ylcyclohexa-2,4-dien-1-one?
The InChIKey is ZEKOUKCOSFSEKZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H11BrO/c1-6(2)7-4-3-5-8(10)9(7)11/h3-6,8H,1-2H3/t8-/m0/s1.
What are the key properties of (6S)-6-bromo-2-propan-2-ylcyclohexa-2,4-dien-1-one?
(6S)-6-bromo-2-propan-2-ylcyclohexa-2,4-dien-1-one has a molecular weight of 215.09 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-bromo-2-propan-2-ylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 173469875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).