ethyl 1-(2-bromo-6-cyanophenyl)piperidine-4-carboxylate

C15H17BrN2O2 — CID 171316300

IUPACethyl 1-(2-bromo-6-cyanophenyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(Br)cccc2C#N)CC1
InChIInChI=1S/C15H17BrN2O2/c1-2-20-15(19)11-6-8-18(9-7-11)14-12(10-17)4-3-5-13(14)16/h3-5,11H,2,6-9H2,1H3
InChIKeyKBHAFLQLWCDBCV-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.10
Rot. Bonds3

About ethyl 1-(2-bromo-6-cyanophenyl)piperidine-4-carboxylate

ethyl 1-(2-bromo-6-cyanophenyl)piperidine-4-carboxylate (PubChem CID 171316300) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is ethyl 1-(2-bromo-6-cyanophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-bromo-6-cyanophenyl)piperidine-4-carboxylate
PubChem CID171316300
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Nameethyl 1-(2-bromo-6-cyanophenyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(Br)cccc2C#N)CC1
InChIInChI=1S/C15H17BrN2O2/c1-2-20-15(19)11-6-8-18(9-7-11)14-12(10-17)4-3-5-13(14)16/h3-5,11H,2,6-9H2,1H3
InChIKeyKBHAFLQLWCDBCV-UHFFFAOYSA-N
XLogP3.10
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(2-cyano-6-nitrophenyl)piperidine-4-carboxylate
CID 171316301
1-(2-bromo-6-cyanophenyl)piperidine-4-carbohydrazide
CID 169246758
ethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate
CID 107926994
ethyl 1-(4-amino-2-cyanophenyl)piperidine-4-carboxylate
CID 22227900
ethyl 1-(2-cyano-5-fluorophenyl)piperidine-4-carboxylate
CID 171316298
ethyl 1-(5-chloro-2-cyanophenyl)piperidine-4-carboxylate
CID 63083153
ethyl 1-(2-cyanophenyl)piperidine-3-carboxylate
CID 43180301
3-bromo-2-piperidin-1-ylbenzonitrile
CID 171316325
ethyl 1-(4,5-dicyano-2-nitrophenyl)piperidine-4-carboxylate
CID 4920562
ethyl 1-(3-aminophenyl)piperidine-4-carboxylate
CID 22060555
ethyl 1-(2-cyano-4-pyridinyl)piperidine-4-carboxylate
CID 62492327
ethyl 1-[2-(2-cyanophenyl)sulfanylbenzoyl]piperidine-4-carboxylate
CID 78780461

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-bromo-6-cyanophenyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2-bromo-6-cyanophenyl)piperidine-4-carboxylate (CID 171316300) is ethyl 1-(2-bromo-6-cyanophenyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-bromo-6-cyanophenyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2-bromo-6-cyanophenyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2c(Br)cccc2C#N)CC1.
What is the InChIKey of ethyl 1-(2-bromo-6-cyanophenyl)piperidine-4-carboxylate?
The InChIKey is KBHAFLQLWCDBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-2-20-15(19)11-6-8-18(9-7-11)14-12(10-17)4-3-5-13(14)16/h3-5,11H,2,6-9H2,1H3.
What are the key properties of ethyl 1-(2-bromo-6-cyanophenyl)piperidine-4-carboxylate?
ethyl 1-(2-bromo-6-cyanophenyl)piperidine-4-carboxylate has a molecular weight of 337.22 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-bromo-6-cyanophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 171316300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).