ethyl 5-bromo-2-(2-cyano-3-oxocyclopentyl)pentanoate

C13H18BrNO3 — CID 135041302

IUPACethyl 5-bromo-2-(2-cyano-3-oxocyclopentyl)pentanoate
SMILESCCOC(=O)C(CCCBr)C1CCC(=O)C1C#N
InChIInChI=1S/C13H18BrNO3/c1-2-18-13(17)10(4-3-7-14)9-5-6-12(16)11(9)8-15/h9-11H,2-7H2,1H3
InChIKeyANOUIZGRCSZWLE-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.46
Rot. Bonds6

About ethyl 5-bromo-2-(2-cyano-3-oxocyclopentyl)pentanoate

ethyl 5-bromo-2-(2-cyano-3-oxocyclopentyl)pentanoate (PubChem CID 135041302) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is ethyl 5-bromo-2-(2-cyano-3-oxocyclopentyl)pentanoate.

Molecular Properties

Compound Nameethyl 5-bromo-2-(2-cyano-3-oxocyclopentyl)pentanoate
PubChem CID135041302
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Nameethyl 5-bromo-2-(2-cyano-3-oxocyclopentyl)pentanoate
SMILESCCOC(=O)C(CCCBr)C1CCC(=O)C1C#N
InChIInChI=1S/C13H18BrNO3/c1-2-18-13(17)10(4-3-7-14)9-5-6-12(16)11(9)8-15/h9-11H,2-7H2,1H3
InChIKeyANOUIZGRCSZWLE-UHFFFAOYSA-N
XLogP2.46
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-(2-cyano-3-oxocyclopentyl)pentanoate?
The IUPAC name of ethyl 5-bromo-2-(2-cyano-3-oxocyclopentyl)pentanoate (CID 135041302) is ethyl 5-bromo-2-(2-cyano-3-oxocyclopentyl)pentanoate.
What is the SMILES notation for ethyl 5-bromo-2-(2-cyano-3-oxocyclopentyl)pentanoate?
The canonical SMILES for ethyl 5-bromo-2-(2-cyano-3-oxocyclopentyl)pentanoate is CCOC(=O)C(CCCBr)C1CCC(=O)C1C#N.
What is the InChIKey of ethyl 5-bromo-2-(2-cyano-3-oxocyclopentyl)pentanoate?
The InChIKey is ANOUIZGRCSZWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-2-18-13(17)10(4-3-7-14)9-5-6-12(16)11(9)8-15/h9-11H,2-7H2,1H3.
What are the key properties of ethyl 5-bromo-2-(2-cyano-3-oxocyclopentyl)pentanoate?
ethyl 5-bromo-2-(2-cyano-3-oxocyclopentyl)pentanoate has a molecular weight of 316.20 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-(2-cyano-3-oxocyclopentyl)pentanoate is sourced from PubChem (CID 135041302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).