(3R)-3-(3-nitrophenyl)-3-piperazin-1-ylpropanenitrile

C13H16N4O2 — CID 171306497

IUPAC(3R)-3-(3-nitrophenyl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@H](c1cccc([N+](=O)[O-])c1)N1CCNCC1
InChIInChI=1S/C13H16N4O2/c14-5-4-13(16-8-6-15-7-9-16)11-2-1-3-12(10-11)17(18)19/h1-3,10,13,15H,4,6-9H2/t13-/m1/s1
InChIKeyWYKIWKCAEMERQO-CYBMUJFWSA-N
MW260.30 g/mol
LogP1.45
Rot. Bonds4

About (3R)-3-(3-nitrophenyl)-3-piperazin-1-ylpropanenitrile

(3R)-3-(3-nitrophenyl)-3-piperazin-1-ylpropanenitrile (PubChem CID 171306497) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is (3R)-3-(3-nitrophenyl)-3-piperazin-1-ylpropanenitrile.

Molecular Properties

Compound Name(3R)-3-(3-nitrophenyl)-3-piperazin-1-ylpropanenitrile
PubChem CID171306497
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name(3R)-3-(3-nitrophenyl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@H](c1cccc([N+](=O)[O-])c1)N1CCNCC1
InChIInChI=1S/C13H16N4O2/c14-5-4-13(16-8-6-15-7-9-16)11-2-1-3-12(10-11)17(18)19/h1-3,10,13,15H,4,6-9H2/t13-/m1/s1
InChIKeyWYKIWKCAEMERQO-CYBMUJFWSA-N
XLogP1.45
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(1R)-2-fluoro-1-(3-nitrophenyl)ethyl]piperazine
CID 171272406
1-[1-(3-nitrophenyl)propyl]piperazine
CID 54914405
1-[(1R)-1-(3-nitrophenyl)propyl]piperazine
CID 93464473
(2S)-2-(3-nitrophenyl)-2-piperazin-1-ylethanol
CID 171182862
1-[(1S)-1-(3-nitrophenyl)but-3-enyl]piperazine
CID 171272408
1-[(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propyl]piperazine;dihydrochloride
CID 171303263
(3R)-3-(2-chloro-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306863
(3R)-3-(3-iodophenyl)-3-piperazin-1-ylpropanenitrile
CID 171307003
(3S)-3-(2-hydroxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305743
(3S)-3-(5-nitrothiophen-3-yl)-3-piperazin-1-ylpropanenitrile
CID 171306463
(3R)-3-(5-nitrothiophen-3-yl)-3-piperazin-1-ylpropanenitrile
CID 171307208
2-(3-nitrophenyl)-2-piperazin-1-ylacetaldehyde
CID 87551784

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-nitrophenyl)-3-piperazin-1-ylpropanenitrile?
The IUPAC name of (3R)-3-(3-nitrophenyl)-3-piperazin-1-ylpropanenitrile (CID 171306497) is (3R)-3-(3-nitrophenyl)-3-piperazin-1-ylpropanenitrile.
What is the SMILES notation for (3R)-3-(3-nitrophenyl)-3-piperazin-1-ylpropanenitrile?
The canonical SMILES for (3R)-3-(3-nitrophenyl)-3-piperazin-1-ylpropanenitrile is N#CC[C@H](c1cccc([N+](=O)[O-])c1)N1CCNCC1.
What is the InChIKey of (3R)-3-(3-nitrophenyl)-3-piperazin-1-ylpropanenitrile?
The InChIKey is WYKIWKCAEMERQO-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H16N4O2/c14-5-4-13(16-8-6-15-7-9-16)11-2-1-3-12(10-11)17(18)19/h1-3,10,13,15H,4,6-9H2/t13-/m1/s1.
What are the key properties of (3R)-3-(3-nitrophenyl)-3-piperazin-1-ylpropanenitrile?
(3R)-3-(3-nitrophenyl)-3-piperazin-1-ylpropanenitrile has a molecular weight of 260.30 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-nitrophenyl)-3-piperazin-1-ylpropanenitrile is sourced from PubChem (CID 171306497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).