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

C10H11BrO2 — CID 140987147

IUPAC5-bromo-6-methoxy-2,3,4,5-tetrahydroinden-1-one
SMILESCOC1=CC2=C(CCC2=O)CC1Br
InChIInChI=1S/C10H11BrO2/c1-13-10-5-7-6(4-8(10)11)2-3-9(7)12/h5,8H,2-4H2,1H3
InChIKeyLUJDWURBWCPKCE-UHFFFAOYSA-N
MW243.10 g/mol
LogP2.34
Rot. Bonds1

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

5-bromo-6-methoxy-2,3,4,5-tetrahydroinden-1-one (PubChem CID 140987147) has the molecular formula C10H11BrO2 and a molecular weight of 243.10 g/mol. Its IUPAC name is 5-bromo-6-methoxy-2,3,4,5-tetrahydroinden-1-one.

Molecular Properties

Compound Name5-bromo-6-methoxy-2,3,4,5-tetrahydroinden-1-one
PubChem CID140987147
Molecular FormulaC10H11BrO2
Molecular Weight243.10 g/mol
Exact Mass241.99
IUPAC Name5-bromo-6-methoxy-2,3,4,5-tetrahydroinden-1-one
SMILESCOC1=CC2=C(CCC2=O)CC1Br
InChIInChI=1S/C10H11BrO2/c1-13-10-5-7-6(4-8(10)11)2-3-9(7)12/h5,8H,2-4H2,1H3
InChIKeyLUJDWURBWCPKCE-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Fluoro-6-methoxy-2,3,4,5-tetrahydroinden-1-one
CID 140987151
2-(4-Bromocyclohexa-1,3-dien-1-yl)-1-(4-methoxycyclohexa-1,3-dien-1-yl)ethanone
CID 91224297
6-Methoxy-2,3,4,5-tetrahydroinden-1-one
CID 140987148
5-Methoxy-2,3,6,7-tetrahydroinden-1-one
CID 163710252
5-Bromo-6-methyl-2,3,4,5-tetrahydroinden-1-one
CID 170736435
2-(2-Bromo-2-propen-1-yl)-3-methoxy-2-cyclohexen-1-one
CID 15602453
2-Bromo-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)ethanone
CID 162367759

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methoxy-2,3,4,5-tetrahydroinden-1-one?
The IUPAC name of 5-bromo-6-methoxy-2,3,4,5-tetrahydroinden-1-one (CID 140987147) is 5-bromo-6-methoxy-2,3,4,5-tetrahydroinden-1-one.
What is the SMILES notation for 5-bromo-6-methoxy-2,3,4,5-tetrahydroinden-1-one?
The canonical SMILES for 5-bromo-6-methoxy-2,3,4,5-tetrahydroinden-1-one is COC1=CC2=C(CCC2=O)CC1Br.
What is the InChIKey of 5-bromo-6-methoxy-2,3,4,5-tetrahydroinden-1-one?
The InChIKey is LUJDWURBWCPKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2/c1-13-10-5-7-6(4-8(10)11)2-3-9(7)12/h5,8H,2-4H2,1H3.
What are the key properties of 5-bromo-6-methoxy-2,3,4,5-tetrahydroinden-1-one?
5-bromo-6-methoxy-2,3,4,5-tetrahydroinden-1-one has a molecular weight of 243.10 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methoxy-2,3,4,5-tetrahydroinden-1-one is sourced from PubChem (CID 140987147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).