methyl 3-cyano-5-piperazin-1-ylbenzoate

C13H15N3O2 — CID 165357008

IUPACmethyl 3-cyano-5-piperazin-1-ylbenzoate
SMILESCOC(=O)c1cc(C#N)cc(N2CCNCC2)c1
InChIInChI=1S/C13H15N3O2/c1-18-13(17)11-6-10(9-14)7-12(8-11)16-4-2-15-3-5-16/h6-8,15H,2-5H2,1H3
InChIKeyYJSQPHXAMPRZPO-UHFFFAOYSA-N
MW245.28 g/mol
LogP0.75
Rot. Bonds2

About methyl 3-cyano-5-piperazin-1-ylbenzoate

methyl 3-cyano-5-piperazin-1-ylbenzoate (PubChem CID 165357008) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl 3-cyano-5-piperazin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-cyano-5-piperazin-1-ylbenzoate
PubChem CID165357008
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Namemethyl 3-cyano-5-piperazin-1-ylbenzoate
SMILESCOC(=O)c1cc(C#N)cc(N2CCNCC2)c1
InChIInChI=1S/C13H15N3O2/c1-18-13(17)11-6-10(9-14)7-12(8-11)16-4-2-15-3-5-16/h6-8,15H,2-5H2,1H3
InChIKeyYJSQPHXAMPRZPO-UHFFFAOYSA-N
XLogP0.75
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-5-piperazin-1-ylbenzonitrile
CID 139600905
methyl 3-(4-cyano-1,4-azaborinan-1-yl)-5-fluorobenzoate
CID 145374918
methyl 5-piperazin-1-ylthiophene-3-carboxylate
CID 131313272
dimethyl 5-(4,4-difluoropiperidin-1-yl)benzene-1,3-dicarboxylate
CID 57496007
3-cyano-5-methoxycarbonylbenzenesulfinate
CID 118966023
methyl 3-(2-chloropropanoyl)-5-cyanobenzoate
CID 134648765
1-(3,5-dimethoxyphenyl)piperazine
CID 2736205
N-(3-cyanophenyl)-3-piperazin-1-ylbenzamide
CID 28749044
methyl 3-(aminomethyl)-5-pyrrolidin-1-ylbenzoate
CID 118394765
propyl 3-piperazin-1-ylbenzoate
CID 175170803
methyl 3-bromo-5-(4-ethylpiperazin-1-yl)benzoate
CID 155804241
methyl 3,5-dicyano-4-hydroxybenzoate
CID 155291053

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-5-piperazin-1-ylbenzoate?
The IUPAC name of methyl 3-cyano-5-piperazin-1-ylbenzoate (CID 165357008) is methyl 3-cyano-5-piperazin-1-ylbenzoate.
What is the SMILES notation for methyl 3-cyano-5-piperazin-1-ylbenzoate?
The canonical SMILES for methyl 3-cyano-5-piperazin-1-ylbenzoate is COC(=O)c1cc(C#N)cc(N2CCNCC2)c1.
What is the InChIKey of methyl 3-cyano-5-piperazin-1-ylbenzoate?
The InChIKey is YJSQPHXAMPRZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-18-13(17)11-6-10(9-14)7-12(8-11)16-4-2-15-3-5-16/h6-8,15H,2-5H2,1H3.
What are the key properties of methyl 3-cyano-5-piperazin-1-ylbenzoate?
methyl 3-cyano-5-piperazin-1-ylbenzoate has a molecular weight of 245.28 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-5-piperazin-1-ylbenzoate is sourced from PubChem (CID 165357008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).