5-bromo-6-methyl-2,3,4,5-tetrahydroinden-1-one

C10H11BrO — CID 170736435

IUPAC5-bromo-6-methyl-2,3,4,5-tetrahydroinden-1-one
SMILESCC1=CC2=C(CCC2=O)CC1Br
InChIInChI=1S/C10H11BrO/c1-6-4-8-7(5-9(6)11)2-3-10(8)12/h4,9H,2-3,5H2,1H3
InChIKeyHIMZTNYQOBOMGW-UHFFFAOYSA-N
MW227.10 g/mol
LogP2.76
Rot. Bonds

About 5-bromo-6-methyl-2,3,4,5-tetrahydroinden-1-one

5-bromo-6-methyl-2,3,4,5-tetrahydroinden-1-one (PubChem CID 170736435) has the molecular formula C10H11BrO and a molecular weight of 227.10 g/mol. Its IUPAC name is 5-bromo-6-methyl-2,3,4,5-tetrahydroinden-1-one.

Molecular Properties

Compound Name5-bromo-6-methyl-2,3,4,5-tetrahydroinden-1-one
PubChem CID170736435
Molecular FormulaC10H11BrO
Molecular Weight227.10 g/mol
Exact Mass226.00
IUPAC Name5-bromo-6-methyl-2,3,4,5-tetrahydroinden-1-one
SMILESCC1=CC2=C(CCC2=O)CC1Br
InChIInChI=1S/C10H11BrO/c1-6-4-8-7(5-9(6)11)2-3-10(8)12/h4,9H,2-3,5H2,1H3
InChIKeyHIMZTNYQOBOMGW-UHFFFAOYSA-N
XLogP2.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.10
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-Bromo-7-(trifluoromethyl)-2,3,4,5-tetrahydroinden-1-one
CID 141307283
5-Bromo-6-fluoro-3-methyl-2,3,4,5-tetrahydroinden-1-one
CID 141491130
7-Butyl-1,4,5,6-tetrahydroinden-2-one
CID 15828082
(4Z)-3-bromo-4-(bromomethylidene)-2-(1-fluorobutyl)cyclopent-2-en-1-one
CID 9883799
1-Methyl-2,3,6,7-tetrahydroinden-5-one
CID 12934540
5-Methyl-2,3,6,7-tetrahydroinden-1-one
CID 10866494
6-Bromo-1-cyclopenta-1,3-dien-1-ylhexan-1-one
CID 14795227
2-Bromo-5-hexylcyclohexa-2,5-diene-1,4-dione
CID 17804998
4-Bromo-3-butylcyclohexa-3,5-diene-1,2-dione
CID 17969684
8-Bromo-l-benzocyclooctanone
CID 19036866
2-(6-Bromohexyl)cyclopent-2-en-1-one
CID 20389704
2-(7-Bromoheptyl)-2-cyclopentenone
CID 20389720

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-2,3,4,5-tetrahydroinden-1-one?
The IUPAC name of 5-bromo-6-methyl-2,3,4,5-tetrahydroinden-1-one (CID 170736435) is 5-bromo-6-methyl-2,3,4,5-tetrahydroinden-1-one.
What is the SMILES notation for 5-bromo-6-methyl-2,3,4,5-tetrahydroinden-1-one?
The canonical SMILES for 5-bromo-6-methyl-2,3,4,5-tetrahydroinden-1-one is CC1=CC2=C(CCC2=O)CC1Br.
What is the InChIKey of 5-bromo-6-methyl-2,3,4,5-tetrahydroinden-1-one?
The InChIKey is HIMZTNYQOBOMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO/c1-6-4-8-7(5-9(6)11)2-3-10(8)12/h4,9H,2-3,5H2,1H3.
What are the key properties of 5-bromo-6-methyl-2,3,4,5-tetrahydroinden-1-one?
5-bromo-6-methyl-2,3,4,5-tetrahydroinden-1-one has a molecular weight of 227.10 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-2,3,4,5-tetrahydroinden-1-one is sourced from PubChem (CID 170736435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).