(3S)-3-(5-chlorofuran-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

C11H16Cl3N3O — CID 171306353

IUPAC(3S)-3-(5-chlorofuran-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@@H](c1ccc(Cl)o1)N1CCNCC1
InChIInChI=1S/C11H14ClN3O.2ClH/c12-11-2-1-10(16-11)9(3-4-13)15-7-5-14-6-8-15;;/h1-2,9,14H,3,5-8H2;2*1H/t9-;;/m0../s1
InChIKeyRDPYYNMWXLXZHK-WWPIYYJJSA-N
MW312.63 g/mol
LogP2.64
Rot. Bonds3

About (3S)-3-(5-chlorofuran-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

(3S)-3-(5-chlorofuran-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171306353) has the molecular formula C11H16Cl3N3O and a molecular weight of 312.63 g/mol. Its IUPAC name is (3S)-3-(5-chlorofuran-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-(5-chlorofuran-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171306353
Molecular FormulaC11H16Cl3N3O
Molecular Weight312.63 g/mol
Exact Mass311.04
IUPAC Name(3S)-3-(5-chlorofuran-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@@H](c1ccc(Cl)o1)N1CCNCC1
InChIInChI=1S/C11H14ClN3O.2ClH/c12-11-2-1-10(16-11)9(3-4-13)15-7-5-14-6-8-15;;/h1-2,9,14H,3,5-8H2;2*1H/t9-;;/m0../s1
InChIKeyRDPYYNMWXLXZHK-WWPIYYJJSA-N
XLogP2.64
TPSA52.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.63
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(5-nitrofuran-2-yl)-3-piperazin-1-ylpropanenitrile
CID 171305766
(3R)-3-(2-chloro-5-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306788
(3R)-3-(4-bromophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306575
(3S)-3-(2,6-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171305748
(3R)-3-piperazin-1-yl-3-(2,3,6-trichlorophenyl)propanenitrile
CID 171307072
(3R)-3-(3,5-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306693
(3R)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306644
(3S)-3-(5-chlorothiophen-2-yl)-3-piperazin-1-ylpropanenitrile
CID 131464703
(3S)-3-(3-chloro-2-fluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306208
(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306955
(3S)-3-(3-chloro-4-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305945
(3R)-3-(6-chloro-2-fluoro-3-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306948

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-chlorofuran-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3S)-3-(5-chlorofuran-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171306353) is (3S)-3-(5-chlorofuran-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3S)-3-(5-chlorofuran-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3S)-3-(5-chlorofuran-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is Cl.Cl.N#CC[C@@H](c1ccc(Cl)o1)N1CCNCC1.
What is the InChIKey of (3S)-3-(5-chlorofuran-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is RDPYYNMWXLXZHK-WWPIYYJJSA-N. The full InChI is InChI=1S/C11H14ClN3O.2ClH/c12-11-2-1-10(16-11)9(3-4-13)15-7-5-14-6-8-15;;/h1-2,9,14H,3,5-8H2;2*1H/t9-;;/m0../s1.
What are the key properties of (3S)-3-(5-chlorofuran-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3S)-3-(5-chlorofuran-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride has a molecular weight of 312.63 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-chlorofuran-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171306353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).