7-bicyclo[4.1.0]heptanyl-(3-bromofuran-2-yl)methanone

C12H13BrO2 — CID 114973383

IUPAC7-bicyclo[4.1.0]heptanyl-(3-bromofuran-2-yl)methanone
SMILESO=C(c1occc1Br)C1C2CCCCC21
InChIInChI=1S/C12H13BrO2/c13-9-5-6-15-12(9)11(14)10-7-3-1-2-4-8(7)10/h5-8,10H,1-4H2
InChIKeyOXIGOSFJZIXFMG-UHFFFAOYSA-N
MW269.14 g/mol
LogP3.66
Rot. Bonds2

About 7-bicyclo[4.1.0]heptanyl-(3-bromofuran-2-yl)methanone

7-bicyclo[4.1.0]heptanyl-(3-bromofuran-2-yl)methanone (PubChem CID 114973383) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is 7-bicyclo[4.1.0]heptanyl-(3-bromofuran-2-yl)methanone.

Molecular Properties

Compound Name7-bicyclo[4.1.0]heptanyl-(3-bromofuran-2-yl)methanone
PubChem CID114973383
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Name7-bicyclo[4.1.0]heptanyl-(3-bromofuran-2-yl)methanone
SMILESO=C(c1occc1Br)C1C2CCCCC21
InChIInChI=1S/C12H13BrO2/c13-9-5-6-15-12(9)11(14)10-7-3-1-2-4-8(7)10/h5-8,10H,1-4H2
InChIKeyOXIGOSFJZIXFMG-UHFFFAOYSA-N
XLogP3.66
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bicyclo[4.1.0]heptanyl-(3-bromofuran-2-yl)methanone?
The IUPAC name of 7-bicyclo[4.1.0]heptanyl-(3-bromofuran-2-yl)methanone (CID 114973383) is 7-bicyclo[4.1.0]heptanyl-(3-bromofuran-2-yl)methanone.
What is the SMILES notation for 7-bicyclo[4.1.0]heptanyl-(3-bromofuran-2-yl)methanone?
The canonical SMILES for 7-bicyclo[4.1.0]heptanyl-(3-bromofuran-2-yl)methanone is O=C(c1occc1Br)C1C2CCCCC21.
What is the InChIKey of 7-bicyclo[4.1.0]heptanyl-(3-bromofuran-2-yl)methanone?
The InChIKey is OXIGOSFJZIXFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2/c13-9-5-6-15-12(9)11(14)10-7-3-1-2-4-8(7)10/h5-8,10H,1-4H2.
What are the key properties of 7-bicyclo[4.1.0]heptanyl-(3-bromofuran-2-yl)methanone?
7-bicyclo[4.1.0]heptanyl-(3-bromofuran-2-yl)methanone has a molecular weight of 269.14 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bicyclo[4.1.0]heptanyl-(3-bromofuran-2-yl)methanone is sourced from PubChem (CID 114973383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).