6-bromo-4,4-dimethoxy-2,3-dimethylcyclohexa-2,5-dien-1-one

C10H13BrO3 — CID 132938540

IUPAC6-bromo-4,4-dimethoxy-2,3-dimethylcyclohexa-2,5-dien-1-one
SMILESCOC1(OC)C=C(Br)C(=O)C(C)=C1C
InChIInChI=1S/C10H13BrO3/c1-6-7(2)10(13-3,14-4)5-8(11)9(6)12/h5H,1-4H3
InChIKeyMVQQMWAPBOFITG-UHFFFAOYSA-N
MW261.11 g/mol
LogP2.17
Rot. Bonds2

About 6-bromo-4,4-dimethoxy-2,3-dimethylcyclohexa-2,5-dien-1-one

6-bromo-4,4-dimethoxy-2,3-dimethylcyclohexa-2,5-dien-1-one (PubChem CID 132938540) has the molecular formula C10H13BrO3 and a molecular weight of 261.11 g/mol. Its IUPAC name is 6-bromo-4,4-dimethoxy-2,3-dimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name6-bromo-4,4-dimethoxy-2,3-dimethylcyclohexa-2,5-dien-1-one
PubChem CID132938540
Molecular FormulaC10H13BrO3
Molecular Weight261.11 g/mol
Exact Mass260.00
IUPAC Name6-bromo-4,4-dimethoxy-2,3-dimethylcyclohexa-2,5-dien-1-one
SMILESCOC1(OC)C=C(Br)C(=O)C(C)=C1C
InChIInChI=1S/C10H13BrO3/c1-6-7(2)10(13-3,14-4)5-8(11)9(6)12/h5H,1-4H3
InChIKeyMVQQMWAPBOFITG-UHFFFAOYSA-N
XLogP2.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.11
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4,4-dimethoxy-2,3-dimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 6-bromo-4,4-dimethoxy-2,3-dimethylcyclohexa-2,5-dien-1-one (CID 132938540) is 6-bromo-4,4-dimethoxy-2,3-dimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 6-bromo-4,4-dimethoxy-2,3-dimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 6-bromo-4,4-dimethoxy-2,3-dimethylcyclohexa-2,5-dien-1-one is COC1(OC)C=C(Br)C(=O)C(C)=C1C.
What is the InChIKey of 6-bromo-4,4-dimethoxy-2,3-dimethylcyclohexa-2,5-dien-1-one?
The InChIKey is MVQQMWAPBOFITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO3/c1-6-7(2)10(13-3,14-4)5-8(11)9(6)12/h5H,1-4H3.
What are the key properties of 6-bromo-4,4-dimethoxy-2,3-dimethylcyclohexa-2,5-dien-1-one?
6-bromo-4,4-dimethoxy-2,3-dimethylcyclohexa-2,5-dien-1-one has a molecular weight of 261.11 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4,4-dimethoxy-2,3-dimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 132938540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).