(3S)-3-(2-hydroxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

C13H18Cl2N4O3 — CID 171305743

IUPAC(3S)-3-(2-hydroxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@@H](c1cc([N+](=O)[O-])ccc1O)N1CCNCC1
InChIInChI=1S/C13H16N4O3.2ClH/c14-4-3-12(16-7-5-15-6-8-16)11-9-10(17(19)20)1-2-13(11)18;;/h1-2,9,12,15,18H,3,5-8H2;2*1H/t12-;;/m0../s1
InChIKeyGBLUOUSLMRGVFG-LTCKWSDVSA-N
MW349.22 g/mol
LogP2.00
Rot. Bonds4

About (3S)-3-(2-hydroxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

(3S)-3-(2-hydroxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171305743) has the molecular formula C13H18Cl2N4O3 and a molecular weight of 349.22 g/mol. Its IUPAC name is (3S)-3-(2-hydroxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-(2-hydroxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171305743
Molecular FormulaC13H18Cl2N4O3
Molecular Weight349.22 g/mol
Exact Mass348.08
IUPAC Name(3S)-3-(2-hydroxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@@H](c1cc([N+](=O)[O-])ccc1O)N1CCNCC1
InChIInChI=1S/C13H16N4O3.2ClH/c14-4-3-12(16-7-5-15-6-8-16)11-9-10(17(19)20)1-2-13(11)18;;/h1-2,9,12,15,18H,3,5-8H2;2*1H/t12-;;/m0../s1
InChIKeyGBLUOUSLMRGVFG-LTCKWSDVSA-N
XLogP2.00
TPSA102.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(2-chloro-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306863
(3R)-3-(3-nitrophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306497
2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol;hydrochloride
CID 171189799
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171284855
(3S)-3-(5-nitrofuran-2-yl)-3-piperazin-1-ylpropanenitrile
CID 171305766
(3S)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306047
(3R)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306792
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171284857
2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171284859
(3S)-3-(6-nitro-1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropanenitrile
CID 171306178
1-[(1R)-1-(2-chloro-5-nitrophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171291291
(3S)-3-(3-chloro-4-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305945

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-hydroxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3S)-3-(2-hydroxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171305743) is (3S)-3-(2-hydroxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3S)-3-(2-hydroxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3S)-3-(2-hydroxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is Cl.Cl.N#CC[C@@H](c1cc([N+](=O)[O-])ccc1O)N1CCNCC1.
What is the InChIKey of (3S)-3-(2-hydroxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is GBLUOUSLMRGVFG-LTCKWSDVSA-N. The full InChI is InChI=1S/C13H16N4O3.2ClH/c14-4-3-12(16-7-5-15-6-8-16)11-9-10(17(19)20)1-2-13(11)18;;/h1-2,9,12,15,18H,3,5-8H2;2*1H/t12-;;/m0../s1.
What are the key properties of (3S)-3-(2-hydroxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3S)-3-(2-hydroxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride has a molecular weight of 349.22 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-hydroxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171305743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).