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

C8H7BrO — CID 153353164

IUPAC5-bromo-2-methylcyclohepta-2,4,6-trien-1-one
SMILESCc1ccc(Br)ccc1=O
InChIInChI=1S/C8H7BrO/c1-6-2-3-7(9)4-5-8(6)10/h2-5H,1H3
InChIKeyKFXRTJKIASRSMP-UHFFFAOYSA-N
MW199.05 g/mol
LogP2.12
Rot. Bonds

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

5-bromo-2-methylcyclohepta-2,4,6-trien-1-one (PubChem CID 153353164) has the molecular formula C8H7BrO and a molecular weight of 199.05 g/mol. Its IUPAC name is 5-bromo-2-methylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name5-bromo-2-methylcyclohepta-2,4,6-trien-1-one
PubChem CID153353164
Molecular FormulaC8H7BrO
Molecular Weight199.05 g/mol
Exact Mass197.97
IUPAC Name5-bromo-2-methylcyclohepta-2,4,6-trien-1-one
SMILESCc1ccc(Br)ccc1=O
InChIInChI=1S/C8H7BrO/c1-6-2-3-7(9)4-5-8(6)10/h2-5H,1H3
InChIKeyKFXRTJKIASRSMP-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 5-bromo-2-methylcyclohepta-2,4,6-trien-1-one (CID 153353164) is 5-bromo-2-methylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 5-bromo-2-methylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 5-bromo-2-methylcyclohepta-2,4,6-trien-1-one is Cc1ccc(Br)ccc1=O.
What is the InChIKey of 5-bromo-2-methylcyclohepta-2,4,6-trien-1-one?
The InChIKey is KFXRTJKIASRSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO/c1-6-2-3-7(9)4-5-8(6)10/h2-5H,1H3.
What are the key properties of 5-bromo-2-methylcyclohepta-2,4,6-trien-1-one?
5-bromo-2-methylcyclohepta-2,4,6-trien-1-one has a molecular weight of 199.05 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 153353164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).