5-bromo-2-methoxycyclohepta-2,4,6-trien-1-one

C8H7BrO2 — CID 604017

IUPAC5-bromo-2-methoxycyclohepta-2,4,6-trien-1-one
SMILESCOc1ccc(Br)ccc1=O
InChIInChI=1S/C8H7BrO2/c1-11-8-5-3-6(9)2-4-7(8)10/h2-5H,1H3
InChIKeyMSEOPRICQZFYBP-UHFFFAOYSA-N
MW215.05 g/mol
LogP1.82
Rot. Bonds1

About 5-bromo-2-methoxycyclohepta-2,4,6-trien-1-one

5-bromo-2-methoxycyclohepta-2,4,6-trien-1-one (PubChem CID 604017) has the molecular formula C8H7BrO2 and a molecular weight of 215.05 g/mol. Its IUPAC name is 5-bromo-2-methoxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name5-bromo-2-methoxycyclohepta-2,4,6-trien-1-one
PubChem CID604017
Molecular FormulaC8H7BrO2
Molecular Weight215.05 g/mol
Exact Mass213.96
IUPAC Name5-bromo-2-methoxycyclohepta-2,4,6-trien-1-one
SMILESCOc1ccc(Br)ccc1=O
InChIInChI=1S/C8H7BrO2/c1-11-8-5-3-6(9)2-4-7(8)10/h2-5H,1H3
InChIKeyMSEOPRICQZFYBP-UHFFFAOYSA-N
XLogP1.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.05
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 5-bromo-2-methoxycyclohepta-2,4,6-trien-1-one (CID 604017) is 5-bromo-2-methoxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 5-bromo-2-methoxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 5-bromo-2-methoxycyclohepta-2,4,6-trien-1-one is COc1ccc(Br)ccc1=O.
What is the InChIKey of 5-bromo-2-methoxycyclohepta-2,4,6-trien-1-one?
The InChIKey is MSEOPRICQZFYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO2/c1-11-8-5-3-6(9)2-4-7(8)10/h2-5H,1H3.
What are the key properties of 5-bromo-2-methoxycyclohepta-2,4,6-trien-1-one?
5-bromo-2-methoxycyclohepta-2,4,6-trien-1-one has a molecular weight of 215.05 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 604017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).