1-[(1R)-4-bromo-1-methylcyclohexa-2,4-dien-1-yl]ethanone

C9H11BrO — CID 70965961

IUPAC1-[(1R)-4-bromo-1-methylcyclohexa-2,4-dien-1-yl]ethanone
SMILESCC(=O)[C@@]1(C)C=CC(Br)=CC1
InChIInChI=1S/C9H11BrO/c1-7(11)9(2)5-3-8(10)4-6-9/h3-5H,6H2,1-2H3/t9-/m0/s1
InChIKeyQUMGBXKCBFVWSO-VIFPVBQESA-N
MW215.09 g/mol
LogP2.82
Rot. Bonds1

About 1-[(1R)-4-bromo-1-methylcyclohexa-2,4-dien-1-yl]ethanone

1-[(1R)-4-bromo-1-methylcyclohexa-2,4-dien-1-yl]ethanone (PubChem CID 70965961) has the molecular formula C9H11BrO and a molecular weight of 215.09 g/mol. Its IUPAC name is 1-[(1R)-4-bromo-1-methylcyclohexa-2,4-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R)-4-bromo-1-methylcyclohexa-2,4-dien-1-yl]ethanone
PubChem CID70965961
Molecular FormulaC9H11BrO
Molecular Weight215.09 g/mol
Exact Mass214.00
IUPAC Name1-[(1R)-4-bromo-1-methylcyclohexa-2,4-dien-1-yl]ethanone
SMILESCC(=O)[C@@]1(C)C=CC(Br)=CC1
InChIInChI=1S/C9H11BrO/c1-7(11)9(2)5-3-8(10)4-6-9/h3-5H,6H2,1-2H3/t9-/m0/s1
InChIKeyQUMGBXKCBFVWSO-VIFPVBQESA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-4-bromo-1-methylcyclohexa-2,4-dien-1-yl]ethanone?
The IUPAC name of 1-[(1R)-4-bromo-1-methylcyclohexa-2,4-dien-1-yl]ethanone (CID 70965961) is 1-[(1R)-4-bromo-1-methylcyclohexa-2,4-dien-1-yl]ethanone.
What is the SMILES notation for 1-[(1R)-4-bromo-1-methylcyclohexa-2,4-dien-1-yl]ethanone?
The canonical SMILES for 1-[(1R)-4-bromo-1-methylcyclohexa-2,4-dien-1-yl]ethanone is CC(=O)[C@@]1(C)C=CC(Br)=CC1.
What is the InChIKey of 1-[(1R)-4-bromo-1-methylcyclohexa-2,4-dien-1-yl]ethanone?
The InChIKey is QUMGBXKCBFVWSO-VIFPVBQESA-N. The full InChI is InChI=1S/C9H11BrO/c1-7(11)9(2)5-3-8(10)4-6-9/h3-5H,6H2,1-2H3/t9-/m0/s1.
What are the key properties of 1-[(1R)-4-bromo-1-methylcyclohexa-2,4-dien-1-yl]ethanone?
1-[(1R)-4-bromo-1-methylcyclohexa-2,4-dien-1-yl]ethanone has a molecular weight of 215.09 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-4-bromo-1-methylcyclohexa-2,4-dien-1-yl]ethanone is sourced from PubChem (CID 70965961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).