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

C14H20BrNO3 — CID 135041688

IUPACethyl 5-bromo-2-(2-cyano-3-oxocyclohexyl)pentanoate
SMILESCCOC(=O)C(CCCBr)C1CCCC(=O)C1C#N
InChIInChI=1S/C14H20BrNO3/c1-2-19-14(18)11(6-4-8-15)10-5-3-7-13(17)12(10)9-16/h10-12H,2-8H2,1H3
InChIKeyKCCWJDNTIATPMR-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.85
Rot. Bonds6

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

ethyl 5-bromo-2-(2-cyano-3-oxocyclohexyl)pentanoate (PubChem CID 135041688) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is ethyl 5-bromo-2-(2-cyano-3-oxocyclohexyl)pentanoate.

Molecular Properties

Compound Nameethyl 5-bromo-2-(2-cyano-3-oxocyclohexyl)pentanoate
PubChem CID135041688
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Nameethyl 5-bromo-2-(2-cyano-3-oxocyclohexyl)pentanoate
SMILESCCOC(=O)C(CCCBr)C1CCCC(=O)C1C#N
InChIInChI=1S/C14H20BrNO3/c1-2-19-14(18)11(6-4-8-15)10-5-3-7-13(17)12(10)9-16/h10-12H,2-8H2,1H3
InChIKeyKCCWJDNTIATPMR-UHFFFAOYSA-N
XLogP2.85
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.85
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-oxocyclohexyl)pentanoate?
The IUPAC name of ethyl 5-bromo-2-(2-cyano-3-oxocyclohexyl)pentanoate (CID 135041688) is ethyl 5-bromo-2-(2-cyano-3-oxocyclohexyl)pentanoate.
What is the SMILES notation for ethyl 5-bromo-2-(2-cyano-3-oxocyclohexyl)pentanoate?
The canonical SMILES for ethyl 5-bromo-2-(2-cyano-3-oxocyclohexyl)pentanoate is CCOC(=O)C(CCCBr)C1CCCC(=O)C1C#N.
What is the InChIKey of ethyl 5-bromo-2-(2-cyano-3-oxocyclohexyl)pentanoate?
The InChIKey is KCCWJDNTIATPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-2-19-14(18)11(6-4-8-15)10-5-3-7-13(17)12(10)9-16/h10-12H,2-8H2,1H3.
What are the key properties of ethyl 5-bromo-2-(2-cyano-3-oxocyclohexyl)pentanoate?
ethyl 5-bromo-2-(2-cyano-3-oxocyclohexyl)pentanoate has a molecular weight of 330.22 g/mol, XLogP of 2.85, 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-oxocyclohexyl)pentanoate is sourced from PubChem (CID 135041688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).