[(Z)-2-(4-bromophenyl)-2-cyanoethenyl] cyclopentanecarboxylate

C15H14BrNO2 — CID 59742595

IUPAC[(Z)-2-(4-bromophenyl)-2-cyanoethenyl] cyclopentanecarboxylate
SMILESN#C/C(=C\OC(=O)C1CCCC1)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrNO2/c16-14-7-5-11(6-8-14)13(9-17)10-19-15(18)12-3-1-2-4-12/h5-8,10,12H,1-4H2/b13-10+
InChIKeyFLQTVHZPCQVVPR-JLHYYAGUSA-N
MW320.19 g/mol
LogP4.05
Rot. Bonds3

About [(Z)-2-(4-bromophenyl)-2-cyanoethenyl] cyclopentanecarboxylate

[(Z)-2-(4-bromophenyl)-2-cyanoethenyl] cyclopentanecarboxylate (PubChem CID 59742595) has the molecular formula C15H14BrNO2 and a molecular weight of 320.19 g/mol. Its IUPAC name is [(Z)-2-(4-bromophenyl)-2-cyanoethenyl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[(Z)-2-(4-bromophenyl)-2-cyanoethenyl] cyclopentanecarboxylate
PubChem CID59742595
Molecular FormulaC15H14BrNO2
Molecular Weight320.19 g/mol
Exact Mass319.02
IUPAC Name[(Z)-2-(4-bromophenyl)-2-cyanoethenyl] cyclopentanecarboxylate
SMILESN#C/C(=C\OC(=O)C1CCCC1)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrNO2/c16-14-7-5-11(6-8-14)13(9-17)10-19-15(18)12-3-1-2-4-12/h5-8,10,12H,1-4H2/b13-10+
InChIKeyFLQTVHZPCQVVPR-JLHYYAGUSA-N
XLogP4.05
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-(4-bromophenyl)-2-cyanoethenyl] cyclopentanecarboxylate?
The IUPAC name of [(Z)-2-(4-bromophenyl)-2-cyanoethenyl] cyclopentanecarboxylate (CID 59742595) is [(Z)-2-(4-bromophenyl)-2-cyanoethenyl] cyclopentanecarboxylate.
What is the SMILES notation for [(Z)-2-(4-bromophenyl)-2-cyanoethenyl] cyclopentanecarboxylate?
The canonical SMILES for [(Z)-2-(4-bromophenyl)-2-cyanoethenyl] cyclopentanecarboxylate is N#C/C(=C\OC(=O)C1CCCC1)c1ccc(Br)cc1.
What is the InChIKey of [(Z)-2-(4-bromophenyl)-2-cyanoethenyl] cyclopentanecarboxylate?
The InChIKey is FLQTVHZPCQVVPR-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H14BrNO2/c16-14-7-5-11(6-8-14)13(9-17)10-19-15(18)12-3-1-2-4-12/h5-8,10,12H,1-4H2/b13-10+.
What are the key properties of [(Z)-2-(4-bromophenyl)-2-cyanoethenyl] cyclopentanecarboxylate?
[(Z)-2-(4-bromophenyl)-2-cyanoethenyl] cyclopentanecarboxylate has a molecular weight of 320.19 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-(4-bromophenyl)-2-cyanoethenyl] cyclopentanecarboxylate is sourced from PubChem (CID 59742595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).