(3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropanenitrile

C14H16ClN3O2 — CID 171307150

IUPAC(3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@H](c1cc2c(cc1Cl)OCO2)N1CCNCC1
InChIInChI=1S/C14H16ClN3O2/c15-11-8-14-13(19-9-20-14)7-10(11)12(1-2-16)18-5-3-17-4-6-18/h7-8,12,17H,1,3-6,9H2/t12-/m1/s1
InChIKeyJESPUAXPRXIXLI-GFCCVEGCSA-N
MW293.75 g/mol
LogP1.93
Rot. Bonds3

About (3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropanenitrile

(3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropanenitrile (PubChem CID 171307150) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is (3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropanenitrile.

Molecular Properties

Compound Name(3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropanenitrile
PubChem CID171307150
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name(3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@H](c1cc2c(cc1Cl)OCO2)N1CCNCC1
InChIInChI=1S/C14H16ClN3O2/c15-11-8-14-13(19-9-20-14)7-10(11)12(1-2-16)18-5-3-17-4-6-18/h7-8,12,17H,1,3-6,9H2/t12-/m1/s1
InChIKeyJESPUAXPRXIXLI-GFCCVEGCSA-N
XLogP1.93
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(6-nitro-1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropanenitrile
CID 171306178
1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3-difluoropropyl]piperazine
CID 171177911
1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171172810
1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303148
1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pentyl]piperazine
CID 171309691
1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171172820
1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)hexyl]piperazine
CID 171309693
1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-enyl]piperazine;dihydrochloride
CID 171283462
(3R)-3-(2-chloro-5-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306788
(3R)-3-(2-chloro-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306863
(3R)-3-(3,5-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306693
(3S)-3-(5-chlorofuran-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306353

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropanenitrile?
The IUPAC name of (3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropanenitrile (CID 171307150) is (3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropanenitrile.
What is the SMILES notation for (3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropanenitrile?
The canonical SMILES for (3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropanenitrile is N#CC[C@H](c1cc2c(cc1Cl)OCO2)N1CCNCC1.
What is the InChIKey of (3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropanenitrile?
The InChIKey is JESPUAXPRXIXLI-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c15-11-8-14-13(19-9-20-14)7-10(11)12(1-2-16)18-5-3-17-4-6-18/h7-8,12,17H,1,3-6,9H2/t12-/m1/s1.
What are the key properties of (3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropanenitrile?
(3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropanenitrile has a molecular weight of 293.75 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropanenitrile is sourced from PubChem (CID 171307150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).