8-bromocycloocta-2,4,6-trien-1-one

C8H7BrO — CID 71392363

IUPAC8-bromocycloocta-2,4,6-trien-1-one
SMILESO=C1C=CC=CC=CC1Br
InChIInChI=1S/C8H7BrO/c9-7-5-3-1-2-4-6-8(7)10/h1-7H
InChIKeyMVMLSADCZXHSJF-UHFFFAOYSA-N
MW199.05 g/mol
LogP2.00
Rot. Bonds

About 8-bromocycloocta-2,4,6-trien-1-one

8-bromocycloocta-2,4,6-trien-1-one (PubChem CID 71392363) has the molecular formula C8H7BrO and a molecular weight of 199.05 g/mol. Its IUPAC name is 8-bromocycloocta-2,4,6-trien-1-one.

Molecular Properties

Compound Name8-bromocycloocta-2,4,6-trien-1-one
PubChem CID71392363
Molecular FormulaC8H7BrO
Molecular Weight199.05 g/mol
Exact Mass197.97
IUPAC Name8-bromocycloocta-2,4,6-trien-1-one
SMILESO=C1C=CC=CC=CC1Br
InChIInChI=1S/C8H7BrO/c9-7-5-3-1-2-4-6-8(7)10/h1-7H
InChIKeyMVMLSADCZXHSJF-UHFFFAOYSA-N
XLogP2.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.05
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 8-bromocycloocta-2,4,6-trien-1-one?
The IUPAC name of 8-bromocycloocta-2,4,6-trien-1-one (CID 71392363) is 8-bromocycloocta-2,4,6-trien-1-one.
What is the SMILES notation for 8-bromocycloocta-2,4,6-trien-1-one?
The canonical SMILES for 8-bromocycloocta-2,4,6-trien-1-one is O=C1C=CC=CC=CC1Br.
What is the InChIKey of 8-bromocycloocta-2,4,6-trien-1-one?
The InChIKey is MVMLSADCZXHSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO/c9-7-5-3-1-2-4-6-8(7)10/h1-7H.
What are the key properties of 8-bromocycloocta-2,4,6-trien-1-one?
8-bromocycloocta-2,4,6-trien-1-one has a molecular weight of 199.05 g/mol, XLogP of 2.00, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromocycloocta-2,4,6-trien-1-one is sourced from PubChem (CID 71392363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).