ethyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;hydrochloride

C12H17Cl2N3O2 — CID 166485539

IUPACethyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1cnc(N2CCNCC2)c(Cl)c1.Cl
InChIInChI=1S/C12H16ClN3O2.ClH/c1-2-18-12(17)9-7-10(13)11(15-8-9)16-5-3-14-4-6-16;/h7-8,14H,2-6H2,1H3;1H
InChIKeyWLBWNSBIHBIQDM-UHFFFAOYSA-N
MW306.19 g/mol
LogP1.74
Rot. Bonds3

About ethyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;hydrochloride

ethyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;hydrochloride (PubChem CID 166485539) has the molecular formula C12H17Cl2N3O2 and a molecular weight of 306.19 g/mol. Its IUPAC name is ethyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;hydrochloride
PubChem CID166485539
Molecular FormulaC12H17Cl2N3O2
Molecular Weight306.19 g/mol
Exact Mass305.07
IUPAC Nameethyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1cnc(N2CCNCC2)c(Cl)c1.Cl
InChIInChI=1S/C12H16ClN3O2.ClH/c1-2-18-12(17)9-7-10(13)11(15-8-9)16-5-3-14-4-6-16;/h7-8,14H,2-6H2,1H3;1H
InChIKeyWLBWNSBIHBIQDM-UHFFFAOYSA-N
XLogP1.74
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;hydrochloride (CID 166485539) is ethyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;hydrochloride is CCOC(=O)c1cnc(N2CCNCC2)c(Cl)c1.Cl.
What is the InChIKey of ethyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;hydrochloride?
The InChIKey is WLBWNSBIHBIQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2.ClH/c1-2-18-12(17)9-7-10(13)11(15-8-9)16-5-3-14-4-6-16;/h7-8,14H,2-6H2,1H3;1H.
What are the key properties of ethyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;hydrochloride?
ethyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;hydrochloride has a molecular weight of 306.19 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 166485539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).