5-bromo-2-ethyl-7-methyl-2,3-dihydroinden-1-one

C12H13BrO — CID 68947911

IUPAC5-bromo-2-ethyl-7-methyl-2,3-dihydroinden-1-one
SMILESCCC1Cc2cc(Br)cc(C)c2C1=O
InChIInChI=1S/C12H13BrO/c1-3-8-5-9-6-10(13)4-7(2)11(9)12(8)14/h4,6,8H,3,5H2,1-2H3
InChIKeyQSFMQIJEMBQSBS-UHFFFAOYSA-N
MW253.14 g/mol
LogP3.52
Rot. Bonds1

About 5-bromo-2-ethyl-7-methyl-2,3-dihydroinden-1-one

5-bromo-2-ethyl-7-methyl-2,3-dihydroinden-1-one (PubChem CID 68947911) has the molecular formula C12H13BrO and a molecular weight of 253.14 g/mol. Its IUPAC name is 5-bromo-2-ethyl-7-methyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-bromo-2-ethyl-7-methyl-2,3-dihydroinden-1-one
PubChem CID68947911
Molecular FormulaC12H13BrO
Molecular Weight253.14 g/mol
Exact Mass252.01
IUPAC Name5-bromo-2-ethyl-7-methyl-2,3-dihydroinden-1-one
SMILESCCC1Cc2cc(Br)cc(C)c2C1=O
InChIInChI=1S/C12H13BrO/c1-3-8-5-9-6-10(13)4-7(2)11(9)12(8)14/h4,6,8H,3,5H2,1-2H3
InChIKeyQSFMQIJEMBQSBS-UHFFFAOYSA-N
XLogP3.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-bromo-2-ethyl-7-methyl-2,3-dihydroinden-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethyl-7-methyl-2,3-dihydroinden-1-one?
The IUPAC name of 5-bromo-2-ethyl-7-methyl-2,3-dihydroinden-1-one (CID 68947911) is 5-bromo-2-ethyl-7-methyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-bromo-2-ethyl-7-methyl-2,3-dihydroinden-1-one?
The canonical SMILES for 5-bromo-2-ethyl-7-methyl-2,3-dihydroinden-1-one is CCC1Cc2cc(Br)cc(C)c2C1=O.
What is the InChIKey of 5-bromo-2-ethyl-7-methyl-2,3-dihydroinden-1-one?
The InChIKey is QSFMQIJEMBQSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO/c1-3-8-5-9-6-10(13)4-7(2)11(9)12(8)14/h4,6,8H,3,5H2,1-2H3.
What are the key properties of 5-bromo-2-ethyl-7-methyl-2,3-dihydroinden-1-one?
5-bromo-2-ethyl-7-methyl-2,3-dihydroinden-1-one has a molecular weight of 253.14 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethyl-7-methyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 68947911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).