3-bromo-2,2-dimethylcyclohexane-1,4-dione

C8H11BrO2 — CID 154728965

IUPAC3-bromo-2,2-dimethylcyclohexane-1,4-dione
SMILESCC1(C)C(=O)CCC(=O)C1Br
InChIInChI=1S/C8H11BrO2/c1-8(2)6(11)4-3-5(10)7(8)9/h7H,3-4H2,1-2H3
InChIKeyQTDMFSMOROFEDO-UHFFFAOYSA-N
MW219.08 g/mol
LogP1.71
Rot. Bonds

About 3-bromo-2,2-dimethylcyclohexane-1,4-dione

3-bromo-2,2-dimethylcyclohexane-1,4-dione (PubChem CID 154728965) has the molecular formula C8H11BrO2 and a molecular weight of 219.08 g/mol. Its IUPAC name is 3-bromo-2,2-dimethylcyclohexane-1,4-dione.

Molecular Properties

Compound Name3-bromo-2,2-dimethylcyclohexane-1,4-dione
PubChem CID154728965
Molecular FormulaC8H11BrO2
Molecular Weight219.08 g/mol
Exact Mass217.99
IUPAC Name3-bromo-2,2-dimethylcyclohexane-1,4-dione
SMILESCC1(C)C(=O)CCC(=O)C1Br
InChIInChI=1S/C8H11BrO2/c1-8(2)6(11)4-3-5(10)7(8)9/h7H,3-4H2,1-2H3
InChIKeyQTDMFSMOROFEDO-UHFFFAOYSA-N
XLogP1.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.08
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2,2-dimethyl-3-methylidenecyclopentan-1-one
CID 130031210
ethane;2,2,3,4,4-pentamethylcyclohexan-1-one
CID 144627113
(3S)-3-tert-butyl-2,2-dimethylcyclopentan-1-one
CID 70539958
3-ethyl-2,2-dimethylcyclopentan-1-one
CID 89158762
3-(hydroxymethyl)-2,2-dimethylcyclopentan-1-one
CID 10997135
(4R)-4-bromo-3,3-dimethyl-2-methylidenecyclohexan-1-one
CID 132551745
(1aR,3aS,7aS,7bR)-1,1,3a-trimethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-4,7-dione
CID 15385781
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3-hydroxy-2,2-dimethylcyclooctan-1-one
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(3S)-3-bromo-1,2,2,6,6-pentamethylpiperidin-4-one
CID 92857917

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,2-dimethylcyclohexane-1,4-dione?
The IUPAC name of 3-bromo-2,2-dimethylcyclohexane-1,4-dione (CID 154728965) is 3-bromo-2,2-dimethylcyclohexane-1,4-dione.
What is the SMILES notation for 3-bromo-2,2-dimethylcyclohexane-1,4-dione?
The canonical SMILES for 3-bromo-2,2-dimethylcyclohexane-1,4-dione is CC1(C)C(=O)CCC(=O)C1Br.
What is the InChIKey of 3-bromo-2,2-dimethylcyclohexane-1,4-dione?
The InChIKey is QTDMFSMOROFEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO2/c1-8(2)6(11)4-3-5(10)7(8)9/h7H,3-4H2,1-2H3.
What are the key properties of 3-bromo-2,2-dimethylcyclohexane-1,4-dione?
3-bromo-2,2-dimethylcyclohexane-1,4-dione has a molecular weight of 219.08 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,2-dimethylcyclohexane-1,4-dione is sourced from PubChem (CID 154728965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).