cyclohexyl 3-bromobenzoate

C13H15BrO2 — CID 59510745

IUPACcyclohexyl 3-bromobenzoate
SMILESO=C(OC1CCCCC1)c1cccc(Br)c1
InChIInChI=1S/C13H15BrO2/c14-11-6-4-5-10(9-11)13(15)16-12-7-2-1-3-8-12/h4-6,9,12H,1-3,7-8H2
InChIKeyXOZYNCUSQMATKG-UHFFFAOYSA-N
MW283.16 g/mol
LogP3.94
Rot. Bonds2

About cyclohexyl 3-bromobenzoate

cyclohexyl 3-bromobenzoate (PubChem CID 59510745) has the molecular formula C13H15BrO2 and a molecular weight of 283.16 g/mol. Its IUPAC name is cyclohexyl 3-bromobenzoate.

Molecular Properties

Compound Namecyclohexyl 3-bromobenzoate
PubChem CID59510745
Molecular FormulaC13H15BrO2
Molecular Weight283.16 g/mol
Exact Mass282.03
IUPAC Namecyclohexyl 3-bromobenzoate
SMILESO=C(OC1CCCCC1)c1cccc(Br)c1
InChIInChI=1S/C13H15BrO2/c14-11-6-4-5-10(9-11)13(15)16-12-7-2-1-3-8-12/h4-6,9,12H,1-3,7-8H2
InChIKeyXOZYNCUSQMATKG-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 82096879
cyclohexyl 3-isocyanobenzoate
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cyclopentyl 3-(carbamoylamino)benzoate
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cyclobutyl 3-methylbenzoate
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dicyclohexyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4048248
cyclohexyl 3-(methylsulfamoyl)benzoate
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cyclooctyl 3-[[(2S)-oxolane-2-carbonyl]amino]benzoate
CID 97011530
cyclohexyl 4-bromo-3-sulfamoylbenzoate
CID 65381840
dicyclododecyl 5-hydroxybenzene-1,3-dicarboxylate
CID 22679066
(4-cyclohexylcyclohexyl) benzoate
CID 20686453
dicyclohexyl 5-ethylbenzene-1,3-dicarboxylate
CID 23514853
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CID 67914272

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3-bromobenzoate?
The IUPAC name of cyclohexyl 3-bromobenzoate (CID 59510745) is cyclohexyl 3-bromobenzoate.
What is the SMILES notation for cyclohexyl 3-bromobenzoate?
The canonical SMILES for cyclohexyl 3-bromobenzoate is O=C(OC1CCCCC1)c1cccc(Br)c1.
What is the InChIKey of cyclohexyl 3-bromobenzoate?
The InChIKey is XOZYNCUSQMATKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2/c14-11-6-4-5-10(9-11)13(15)16-12-7-2-1-3-8-12/h4-6,9,12H,1-3,7-8H2.
What are the key properties of cyclohexyl 3-bromobenzoate?
cyclohexyl 3-bromobenzoate has a molecular weight of 283.16 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3-bromobenzoate is sourced from PubChem (CID 59510745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).