2-bromo-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)ethanone

C10H9BrO2 — CID 162367759

IUPAC2-bromo-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)ethanone
SMILESO=C(CBr)C1=C2C=COC=C2CC1
InChIInChI=1S/C10H9BrO2/c11-5-10(12)9-2-1-7-6-13-4-3-8(7)9/h3-4,6H,1-2,5H2
InChIKeyZIQHQEDZOSUNJF-UHFFFAOYSA-N
MW241.08 g/mol
LogP2.47
Rot. Bonds2

About 2-bromo-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)ethanone

2-bromo-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)ethanone (PubChem CID 162367759) has the molecular formula C10H9BrO2 and a molecular weight of 241.08 g/mol. Its IUPAC name is 2-bromo-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)ethanone
PubChem CID162367759
Molecular FormulaC10H9BrO2
Molecular Weight241.08 g/mol
Exact Mass239.98
IUPAC Name2-bromo-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)ethanone
SMILESO=C(CBr)C1=C2C=COC=C2CC1
InChIInChI=1S/C10H9BrO2/c11-5-10(12)9-2-1-7-6-13-4-3-8(7)9/h3-4,6H,1-2,5H2
InChIKeyZIQHQEDZOSUNJF-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.08
LogP ≤ 52.47
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

1-(6,7-Dihydrocyclopenta[c]pyran-5-yl)propan-1-one
CID 70452226
2-Bromo-2,3,4,5-tetrahydroinden-1-one
CID 140974363
5-Bromo-6-methoxy-2,3,4,5-tetrahydroinden-1-one
CID 140987147
5-Bromo-2,3,4,5-tetrahydroinden-1-one
CID 141073699
5,5-dibromo-6,7-dihydro-1H-inden-4-one
CID 175617865
3-bromo-2,3-dihydro-1H-acenaphthylen-4-one
CID 264239
(3R)-3-bromo-2,3-dihydro-1H-acenaphthylen-4-one
CID 92245309
(3S)-3-bromo-2,3-dihydro-1H-acenaphthylen-4-one
CID 98511171

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)ethanone?
The IUPAC name of 2-bromo-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)ethanone (CID 162367759) is 2-bromo-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)ethanone?
The canonical SMILES for 2-bromo-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)ethanone is O=C(CBr)C1=C2C=COC=C2CC1.
What is the InChIKey of 2-bromo-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)ethanone?
The InChIKey is ZIQHQEDZOSUNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO2/c11-5-10(12)9-2-1-7-6-13-4-3-8(7)9/h3-4,6H,1-2,5H2.
What are the key properties of 2-bromo-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)ethanone?
2-bromo-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)ethanone has a molecular weight of 241.08 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)ethanone is sourced from PubChem (CID 162367759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).