2-bromo-4-ethyl-4-methoxycyclohexa-2,5-dien-1-one

C9H11BrO2 — CID 101080759

IUPAC2-bromo-4-ethyl-4-methoxycyclohexa-2,5-dien-1-one
SMILESCCC1(OC)C=CC(=O)C(Br)=C1
InChIInChI=1S/C9H11BrO2/c1-3-9(12-2)5-4-8(11)7(10)6-9/h4-6H,3H2,1-2H3
InChIKeyMAIZBEHESAUVCD-UHFFFAOYSA-N
MW231.09 g/mol
LogP2.20
Rot. Bonds2

About 2-bromo-4-ethyl-4-methoxycyclohexa-2,5-dien-1-one

2-bromo-4-ethyl-4-methoxycyclohexa-2,5-dien-1-one (PubChem CID 101080759) has the molecular formula C9H11BrO2 and a molecular weight of 231.09 g/mol. Its IUPAC name is 2-bromo-4-ethyl-4-methoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-bromo-4-ethyl-4-methoxycyclohexa-2,5-dien-1-one
PubChem CID101080759
Molecular FormulaC9H11BrO2
Molecular Weight231.09 g/mol
Exact Mass229.99
IUPAC Name2-bromo-4-ethyl-4-methoxycyclohexa-2,5-dien-1-one
SMILESCCC1(OC)C=CC(=O)C(Br)=C1
InChIInChI=1S/C9H11BrO2/c1-3-9(12-2)5-4-8(11)7(10)6-9/h4-6H,3H2,1-2H3
InChIKeyMAIZBEHESAUVCD-UHFFFAOYSA-N
XLogP2.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-ethyl-4-methoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 2-bromo-4-ethyl-4-methoxycyclohexa-2,5-dien-1-one (CID 101080759) is 2-bromo-4-ethyl-4-methoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-bromo-4-ethyl-4-methoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-bromo-4-ethyl-4-methoxycyclohexa-2,5-dien-1-one is CCC1(OC)C=CC(=O)C(Br)=C1.
What is the InChIKey of 2-bromo-4-ethyl-4-methoxycyclohexa-2,5-dien-1-one?
The InChIKey is MAIZBEHESAUVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2/c1-3-9(12-2)5-4-8(11)7(10)6-9/h4-6H,3H2,1-2H3.
What are the key properties of 2-bromo-4-ethyl-4-methoxycyclohexa-2,5-dien-1-one?
2-bromo-4-ethyl-4-methoxycyclohexa-2,5-dien-1-one has a molecular weight of 231.09 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-ethyl-4-methoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 101080759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).