3-[(5-bromofuran-2-yl)methyl]cyclohexan-1-one

C11H13BrO2 — CID 130643814

IUPAC3-[(5-bromofuran-2-yl)methyl]cyclohexan-1-one
SMILESO=C1CCCC(Cc2ccc(Br)o2)C1
InChIInChI=1S/C11H13BrO2/c12-11-5-4-10(14-11)7-8-2-1-3-9(13)6-8/h4-5,8H,1-3,6-7H2
InChIKeyINNYKXYATOYNAF-UHFFFAOYSA-N
MW257.13 g/mol
LogP3.34
Rot. Bonds2

About 3-[(5-bromofuran-2-yl)methyl]cyclohexan-1-one

3-[(5-bromofuran-2-yl)methyl]cyclohexan-1-one (PubChem CID 130643814) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 3-[(5-bromofuran-2-yl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-[(5-bromofuran-2-yl)methyl]cyclohexan-1-one
PubChem CID130643814
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name3-[(5-bromofuran-2-yl)methyl]cyclohexan-1-one
SMILESO=C1CCCC(Cc2ccc(Br)o2)C1
InChIInChI=1S/C11H13BrO2/c12-11-5-4-10(14-11)7-8-2-1-3-9(13)6-8/h4-5,8H,1-3,6-7H2
InChIKeyINNYKXYATOYNAF-UHFFFAOYSA-N
XLogP3.34
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromofuran-2-yl)methyl]cyclohexan-1-one?
The IUPAC name of 3-[(5-bromofuran-2-yl)methyl]cyclohexan-1-one (CID 130643814) is 3-[(5-bromofuran-2-yl)methyl]cyclohexan-1-one.
What is the SMILES notation for 3-[(5-bromofuran-2-yl)methyl]cyclohexan-1-one?
The canonical SMILES for 3-[(5-bromofuran-2-yl)methyl]cyclohexan-1-one is O=C1CCCC(Cc2ccc(Br)o2)C1.
What is the InChIKey of 3-[(5-bromofuran-2-yl)methyl]cyclohexan-1-one?
The InChIKey is INNYKXYATOYNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c12-11-5-4-10(14-11)7-8-2-1-3-9(13)6-8/h4-5,8H,1-3,6-7H2.
What are the key properties of 3-[(5-bromofuran-2-yl)methyl]cyclohexan-1-one?
3-[(5-bromofuran-2-yl)methyl]cyclohexan-1-one has a molecular weight of 257.13 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromofuran-2-yl)methyl]cyclohexan-1-one is sourced from PubChem (CID 130643814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).