[(1S,2S)-1-cyano-2-methylcyclopentyl] 4-bromobenzoate

C14H14BrNO2 — CID 71415284

IUPAC[(1S,2S)-1-cyano-2-methylcyclopentyl] 4-bromobenzoate
SMILESC[C@H]1CCC[C@]1(C#N)OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrNO2/c1-10-3-2-8-14(10,9-16)18-13(17)11-4-6-12(15)7-5-11/h4-7,10H,2-3,8H2,1H3/t10-,14+/m0/s1
InChIKeySTUUODSSAVXRIZ-IINYFYTJSA-N
MW308.17 g/mol
LogP3.69
Rot. Bonds2

About [(1S,2S)-1-cyano-2-methylcyclopentyl] 4-bromobenzoate

[(1S,2S)-1-cyano-2-methylcyclopentyl] 4-bromobenzoate (PubChem CID 71415284) has the molecular formula C14H14BrNO2 and a molecular weight of 308.17 g/mol. Its IUPAC name is [(1S,2S)-1-cyano-2-methylcyclopentyl] 4-bromobenzoate.

Molecular Properties

Compound Name[(1S,2S)-1-cyano-2-methylcyclopentyl] 4-bromobenzoate
PubChem CID71415284
Molecular FormulaC14H14BrNO2
Molecular Weight308.17 g/mol
Exact Mass307.02
IUPAC Name[(1S,2S)-1-cyano-2-methylcyclopentyl] 4-bromobenzoate
SMILESC[C@H]1CCC[C@]1(C#N)OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrNO2/c1-10-3-2-8-14(10,9-16)18-13(17)11-4-6-12(15)7-5-11/h4-7,10H,2-3,8H2,1H3/t10-,14+/m0/s1
InChIKeySTUUODSSAVXRIZ-IINYFYTJSA-N
XLogP3.69
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,2S)-1-cyano-2-methylcyclopentyl] 4-bromobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-cyano-2-methylcyclopentyl] 4-bromobenzoate?
The IUPAC name of [(1S,2S)-1-cyano-2-methylcyclopentyl] 4-bromobenzoate (CID 71415284) is [(1S,2S)-1-cyano-2-methylcyclopentyl] 4-bromobenzoate.
What is the SMILES notation for [(1S,2S)-1-cyano-2-methylcyclopentyl] 4-bromobenzoate?
The canonical SMILES for [(1S,2S)-1-cyano-2-methylcyclopentyl] 4-bromobenzoate is C[C@H]1CCC[C@]1(C#N)OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [(1S,2S)-1-cyano-2-methylcyclopentyl] 4-bromobenzoate?
The InChIKey is STUUODSSAVXRIZ-IINYFYTJSA-N. The full InChI is InChI=1S/C14H14BrNO2/c1-10-3-2-8-14(10,9-16)18-13(17)11-4-6-12(15)7-5-11/h4-7,10H,2-3,8H2,1H3/t10-,14+/m0/s1.
What are the key properties of [(1S,2S)-1-cyano-2-methylcyclopentyl] 4-bromobenzoate?
[(1S,2S)-1-cyano-2-methylcyclopentyl] 4-bromobenzoate has a molecular weight of 308.17 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-cyano-2-methylcyclopentyl] 4-bromobenzoate is sourced from PubChem (CID 71415284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).