(3-cyanocyclopentyl) 4-bromobenzoate

C13H12BrNO2 — CID 71912025

IUPAC(3-cyanocyclopentyl) 4-bromobenzoate
SMILESN#CC1CCC(OC(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C13H12BrNO2/c14-11-4-2-10(3-5-11)13(16)17-12-6-1-9(7-12)8-15/h2-5,9,12H,1,6-7H2
InChIKeyOKJVVLADQGQYAR-UHFFFAOYSA-N
MW294.15 g/mol
LogP3.30
Rot. Bonds2

About (3-cyanocyclopentyl) 4-bromobenzoate

(3-cyanocyclopentyl) 4-bromobenzoate (PubChem CID 71912025) has the molecular formula C13H12BrNO2 and a molecular weight of 294.15 g/mol. Its IUPAC name is (3-cyanocyclopentyl) 4-bromobenzoate.

Molecular Properties

Compound Name(3-cyanocyclopentyl) 4-bromobenzoate
PubChem CID71912025
Molecular FormulaC13H12BrNO2
Molecular Weight294.15 g/mol
Exact Mass293.01
IUPAC Name(3-cyanocyclopentyl) 4-bromobenzoate
SMILESN#CC1CCC(OC(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C13H12BrNO2/c14-11-4-2-10(3-5-11)13(16)17-12-6-1-9(7-12)8-15/h2-5,9,12H,1,6-7H2
InChIKeyOKJVVLADQGQYAR-UHFFFAOYSA-N
XLogP3.30
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,3S)-3-hydroxycyclopentyl] 4-bromobenzoate
CID 135283023
[(3aR,6S,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl] 4-bromobenzoate
CID 10759498
(3-cyanocyclopentyl) quinoline-5-carboxylate
CID 75497503
cyclopropyl 4-fluorobenzoate
CID 126986458
cyclopropyl 4-hydroxybenzoate
CID 175929910
[(2R,4aR,6R,8aS)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate
CID 86317887
[(1R,3S)-3-(2-nitropropan-2-yl)cyclopentyl] 4-cyanobenzoate
CID 101265205
(4-cyanocyclohexyl) 4-(5-heptylpyrimidin-2-yl)benzoate
CID 18646633
[(1S,3S)-3-hydroxycyclopentyl] benzoate
CID 177453571
(3,4-dimethylcyclohexyl) 4-aminobenzoate
CID 64746890
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxybenzoate
CID 122423295
cyclopentyl 4-(cyanomethyl)benzoate
CID 82179698

Frequently Asked Questions

What is the IUPAC name of (3-cyanocyclopentyl) 4-bromobenzoate?
The IUPAC name of (3-cyanocyclopentyl) 4-bromobenzoate (CID 71912025) is (3-cyanocyclopentyl) 4-bromobenzoate.
What is the SMILES notation for (3-cyanocyclopentyl) 4-bromobenzoate?
The canonical SMILES for (3-cyanocyclopentyl) 4-bromobenzoate is N#CC1CCC(OC(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of (3-cyanocyclopentyl) 4-bromobenzoate?
The InChIKey is OKJVVLADQGQYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2/c14-11-4-2-10(3-5-11)13(16)17-12-6-1-9(7-12)8-15/h2-5,9,12H,1,6-7H2.
What are the key properties of (3-cyanocyclopentyl) 4-bromobenzoate?
(3-cyanocyclopentyl) 4-bromobenzoate has a molecular weight of 294.15 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanocyclopentyl) 4-bromobenzoate is sourced from PubChem (CID 71912025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).