3-bromo-2,4-dimethylcyclohepta-2,4,6-trien-1-one

C9H9BrO — CID 134993350

IUPAC3-bromo-2,4-dimethylcyclohepta-2,4,6-trien-1-one
SMILESCc1cccc(=O)c(C)c1Br
InChIInChI=1S/C9H9BrO/c1-6-4-3-5-8(11)7(2)9(6)10/h3-5H,1-2H3
InChIKeyMNXKUQCELSNONM-UHFFFAOYSA-N
MW213.07 g/mol
LogP2.43
Rot. Bonds

About 3-bromo-2,4-dimethylcyclohepta-2,4,6-trien-1-one

3-bromo-2,4-dimethylcyclohepta-2,4,6-trien-1-one (PubChem CID 134993350) has the molecular formula C9H9BrO and a molecular weight of 213.07 g/mol. Its IUPAC name is 3-bromo-2,4-dimethylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3-bromo-2,4-dimethylcyclohepta-2,4,6-trien-1-one
PubChem CID134993350
Molecular FormulaC9H9BrO
Molecular Weight213.07 g/mol
Exact Mass211.98
IUPAC Name3-bromo-2,4-dimethylcyclohepta-2,4,6-trien-1-one
SMILESCc1cccc(=O)c(C)c1Br
InChIInChI=1S/C9H9BrO/c1-6-4-3-5-8(11)7(2)9(6)10/h3-5H,1-2H3
InChIKeyMNXKUQCELSNONM-UHFFFAOYSA-N
XLogP2.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.07
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,4-dimethylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3-bromo-2,4-dimethylcyclohepta-2,4,6-trien-1-one (CID 134993350) is 3-bromo-2,4-dimethylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3-bromo-2,4-dimethylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3-bromo-2,4-dimethylcyclohepta-2,4,6-trien-1-one is Cc1cccc(=O)c(C)c1Br.
What is the InChIKey of 3-bromo-2,4-dimethylcyclohepta-2,4,6-trien-1-one?
The InChIKey is MNXKUQCELSNONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO/c1-6-4-3-5-8(11)7(2)9(6)10/h3-5H,1-2H3.
What are the key properties of 3-bromo-2,4-dimethylcyclohepta-2,4,6-trien-1-one?
3-bromo-2,4-dimethylcyclohepta-2,4,6-trien-1-one has a molecular weight of 213.07 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,4-dimethylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 134993350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).