ethyl 3-bromo-2-chloro-5-piperazin-1-ylbenzoate

C13H16BrClN2O2 — CID 15907525

IUPACethyl 3-bromo-2-chloro-5-piperazin-1-ylbenzoate
SMILESCCOC(=O)c1cc(N2CCNCC2)cc(Br)c1Cl
InChIInChI=1S/C13H16BrClN2O2/c1-2-19-13(18)10-7-9(8-11(14)12(10)15)17-5-3-16-4-6-17/h7-8,16H,2-6H2,1H3
InChIKeyLOYMYTQGEXZKNP-UHFFFAOYSA-N
MW347.64 g/mol
LogP2.69
Rot. Bonds3

About ethyl 3-bromo-2-chloro-5-piperazin-1-ylbenzoate

ethyl 3-bromo-2-chloro-5-piperazin-1-ylbenzoate (PubChem CID 15907525) has the molecular formula C13H16BrClN2O2 and a molecular weight of 347.64 g/mol. Its IUPAC name is ethyl 3-bromo-2-chloro-5-piperazin-1-ylbenzoate.

Molecular Properties

Compound Nameethyl 3-bromo-2-chloro-5-piperazin-1-ylbenzoate
PubChem CID15907525
Molecular FormulaC13H16BrClN2O2
Molecular Weight347.64 g/mol
Exact Mass346.01
IUPAC Nameethyl 3-bromo-2-chloro-5-piperazin-1-ylbenzoate
SMILESCCOC(=O)c1cc(N2CCNCC2)cc(Br)c1Cl
InChIInChI=1S/C13H16BrClN2O2/c1-2-19-13(18)10-7-9(8-11(14)12(10)15)17-5-3-16-4-6-17/h7-8,16H,2-6H2,1H3
InChIKeyLOYMYTQGEXZKNP-UHFFFAOYSA-N
XLogP2.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.64
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(3-bromo-4-chloro-5-ethoxycarbonylphenyl)piperazine-1-carboxylate
CID 15907526
ethyl 6-chloro-3-piperazin-1-ylpyridazine-4-carboxylate
CID 117100436
ethyl 3-bromo-2-chloro-5-fluorobenzoate
CID 121227578
ethyl 2-nitro-5-piperazin-1-ylbenzoate
CID 68652562
ethyl 5-piperazin-1-ylpyrimidine-2-carboxylate
CID 90194836
4-bromo-2-methylphenol;ethyl 4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzoate;ethyl 4-piperazin-1-ylbenzoate;methane
CID 159778279
butyl 4-piperazin-1-ylbenzoate;ethyl 4-piperazin-1-ylbenzoate
CID 158696483
tert-butyl formate;ethyl 2-chloro-3-methyl-6-piperazin-1-ylpyridine-4-carboxylate
CID 174618782
ethyl 4-bromo-2,3-dichlorobenzoate
CID 163198210
ethyl 2-amino-5-(4,4-dimethylpiperidin-1-yl)benzoate
CID 62932234
ethyl 2,6-dibromo-4-(3-oxopyrrolidin-1-yl)benzoate
CID 67937271
2-chloro-5-piperazin-1-ylbenzoic acid
CID 83648477

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-2-chloro-5-piperazin-1-ylbenzoate?
The IUPAC name of ethyl 3-bromo-2-chloro-5-piperazin-1-ylbenzoate (CID 15907525) is ethyl 3-bromo-2-chloro-5-piperazin-1-ylbenzoate.
What is the SMILES notation for ethyl 3-bromo-2-chloro-5-piperazin-1-ylbenzoate?
The canonical SMILES for ethyl 3-bromo-2-chloro-5-piperazin-1-ylbenzoate is CCOC(=O)c1cc(N2CCNCC2)cc(Br)c1Cl.
What is the InChIKey of ethyl 3-bromo-2-chloro-5-piperazin-1-ylbenzoate?
The InChIKey is LOYMYTQGEXZKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O2/c1-2-19-13(18)10-7-9(8-11(14)12(10)15)17-5-3-16-4-6-17/h7-8,16H,2-6H2,1H3.
What are the key properties of ethyl 3-bromo-2-chloro-5-piperazin-1-ylbenzoate?
ethyl 3-bromo-2-chloro-5-piperazin-1-ylbenzoate has a molecular weight of 347.64 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-2-chloro-5-piperazin-1-ylbenzoate is sourced from PubChem (CID 15907525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).