4-bromo-3-methoxycyclohex-2-en-1-one

C7H9BrO2 — CID 45116903

IUPAC4-bromo-3-methoxycyclohex-2-en-1-one
SMILESCOC1=CC(=O)CCC1Br
InChIInChI=1S/C7H9BrO2/c1-10-7-4-5(9)2-3-6(7)8/h4,6H,2-3H2,1H3
InChIKeyKXSOLSAKDORHJJ-UHFFFAOYSA-N
MW205.05 g/mol
LogP1.64
Rot. Bonds1

About 4-bromo-3-methoxycyclohex-2-en-1-one

4-bromo-3-methoxycyclohex-2-en-1-one (PubChem CID 45116903) has the molecular formula C7H9BrO2 and a molecular weight of 205.05 g/mol. Its IUPAC name is 4-bromo-3-methoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name4-bromo-3-methoxycyclohex-2-en-1-one
PubChem CID45116903
Molecular FormulaC7H9BrO2
Molecular Weight205.05 g/mol
Exact Mass203.98
IUPAC Name4-bromo-3-methoxycyclohex-2-en-1-one
SMILESCOC1=CC(=O)CCC1Br
InChIInChI=1S/C7H9BrO2/c1-10-7-4-5(9)2-3-6(7)8/h4,6H,2-3H2,1H3
InChIKeyKXSOLSAKDORHJJ-UHFFFAOYSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.05
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-bromo-3-methoxycyclohex-2-en-1-one?
The IUPAC name of 4-bromo-3-methoxycyclohex-2-en-1-one (CID 45116903) is 4-bromo-3-methoxycyclohex-2-en-1-one.
What is the SMILES notation for 4-bromo-3-methoxycyclohex-2-en-1-one?
The canonical SMILES for 4-bromo-3-methoxycyclohex-2-en-1-one is COC1=CC(=O)CCC1Br.
What is the InChIKey of 4-bromo-3-methoxycyclohex-2-en-1-one?
The InChIKey is KXSOLSAKDORHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO2/c1-10-7-4-5(9)2-3-6(7)8/h4,6H,2-3H2,1H3.
What are the key properties of 4-bromo-3-methoxycyclohex-2-en-1-one?
4-bromo-3-methoxycyclohex-2-en-1-one has a molecular weight of 205.05 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxycyclohex-2-en-1-one is sourced from PubChem (CID 45116903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).