(3S)-3-(5-nitrofuran-2-yl)-3-piperazin-1-ylpropanenitrile

C11H14N4O3 — CID 171305766

IUPAC(3S)-3-(5-nitrofuran-2-yl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@@H](c1ccc([N+](=O)[O-])o1)N1CCNCC1
InChIInChI=1S/C11H14N4O3/c12-4-3-9(14-7-5-13-6-8-14)10-1-2-11(18-10)15(16)17/h1-2,9,13H,3,5-8H2/t9-/m0/s1
InChIKeyJTOZSNRXHRITKX-VIFPVBQESA-N
MW250.26 g/mol
LogP1.05
Rot. Bonds4

About (3S)-3-(5-nitrofuran-2-yl)-3-piperazin-1-ylpropanenitrile

(3S)-3-(5-nitrofuran-2-yl)-3-piperazin-1-ylpropanenitrile (PubChem CID 171305766) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is (3S)-3-(5-nitrofuran-2-yl)-3-piperazin-1-ylpropanenitrile.

Molecular Properties

Compound Name(3S)-3-(5-nitrofuran-2-yl)-3-piperazin-1-ylpropanenitrile
PubChem CID171305766
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name(3S)-3-(5-nitrofuran-2-yl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@@H](c1ccc([N+](=O)[O-])o1)N1CCNCC1
InChIInChI=1S/C11H14N4O3/c12-4-3-9(14-7-5-13-6-8-14)10-1-2-11(18-10)15(16)17/h1-2,9,13H,3,5-8H2/t9-/m0/s1
InChIKeyJTOZSNRXHRITKX-VIFPVBQESA-N
XLogP1.05
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-4,4,4-trifluoro-1-(5-nitrofuran-2-yl)butyl]piperazine;dihydrochloride
CID 171302323
1-[(1S)-1-(5-nitrofuran-2-yl)pentyl]piperazine
CID 171308585
(3S)-3-(5-chlorofuran-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306353
(3R)-3-(2-chloro-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306863
(3S)-3-(2-hydroxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305743
(3S)-3-(6-nitro-1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropanenitrile
CID 171306178
(3R)-3-(3-nitrophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306497
(3R)-3-(5-nitrothiophen-3-yl)-3-piperazin-1-ylpropanenitrile
CID 171307208
(3S)-3-(5-nitrothiophen-3-yl)-3-piperazin-1-ylpropanenitrile
CID 171306463
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306546
(3S)-3-(2-methylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306230
1-[(5-nitrofuran-2-yl)methyl]piperazine
CID 43143138

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-nitrofuran-2-yl)-3-piperazin-1-ylpropanenitrile?
The IUPAC name of (3S)-3-(5-nitrofuran-2-yl)-3-piperazin-1-ylpropanenitrile (CID 171305766) is (3S)-3-(5-nitrofuran-2-yl)-3-piperazin-1-ylpropanenitrile.
What is the SMILES notation for (3S)-3-(5-nitrofuran-2-yl)-3-piperazin-1-ylpropanenitrile?
The canonical SMILES for (3S)-3-(5-nitrofuran-2-yl)-3-piperazin-1-ylpropanenitrile is N#CC[C@@H](c1ccc([N+](=O)[O-])o1)N1CCNCC1.
What is the InChIKey of (3S)-3-(5-nitrofuran-2-yl)-3-piperazin-1-ylpropanenitrile?
The InChIKey is JTOZSNRXHRITKX-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14N4O3/c12-4-3-9(14-7-5-13-6-8-14)10-1-2-11(18-10)15(16)17/h1-2,9,13H,3,5-8H2/t9-/m0/s1.
What are the key properties of (3S)-3-(5-nitrofuran-2-yl)-3-piperazin-1-ylpropanenitrile?
(3S)-3-(5-nitrofuran-2-yl)-3-piperazin-1-ylpropanenitrile has a molecular weight of 250.26 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-nitrofuran-2-yl)-3-piperazin-1-ylpropanenitrile is sourced from PubChem (CID 171305766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).