(3R)-3-(2-chloro-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile

C13H15ClN4O2 — CID 171306863

IUPAC(3R)-3-(2-chloro-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@H](c1cc([N+](=O)[O-])ccc1Cl)N1CCNCC1
InChIInChI=1S/C13H15ClN4O2/c14-12-2-1-10(18(19)20)9-11(12)13(3-4-15)17-7-5-16-6-8-17/h1-2,9,13,16H,3,5-8H2/t13-/m1/s1
InChIKeyJIRSYVZOTQDFEG-CYBMUJFWSA-N
MW294.74 g/mol
LogP2.11
Rot. Bonds4

About (3R)-3-(2-chloro-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile

(3R)-3-(2-chloro-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile (PubChem CID 171306863) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is (3R)-3-(2-chloro-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile.

Molecular Properties

Compound Name(3R)-3-(2-chloro-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile
PubChem CID171306863
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name(3R)-3-(2-chloro-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@H](c1cc([N+](=O)[O-])ccc1Cl)N1CCNCC1
InChIInChI=1S/C13H15ClN4O2/c14-12-2-1-10(18(19)20)9-11(12)13(3-4-15)17-7-5-16-6-8-17/h1-2,9,13,16H,3,5-8H2/t13-/m1/s1
InChIKeyJIRSYVZOTQDFEG-CYBMUJFWSA-N
XLogP2.11
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.11
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

(3S)-3-(2-hydroxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305743
1-[(1R)-1-(2-chloro-5-nitrophenyl)-2-cyclopropylethyl]piperazine
CID 171291282
1-[(1S)-1-(2-chloro-5-nitrophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302783
(3R)-3-(2-chloro-5-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306788
1-[(1S)-1-(2-chloro-5-nitrophenyl)hexyl]piperazine
CID 171309205
1-[(1R)-1-(2-chloro-5-nitrophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171291291
(3R)-3-(3-nitrophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306497
(3S)-3-(5-nitrofuran-2-yl)-3-piperazin-1-ylpropanenitrile
CID 171305766
(3R)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306644
1-[(S)-(2-chloro-5-nitrophenyl)-cyclohexylmethyl]piperazine
CID 171278647
1-[(R)-(2-chloro-5-nitrophenyl)-cyclohexylmethyl]piperazine
CID 171291272
(3S)-3-(6-nitro-1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropanenitrile
CID 171306178

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-chloro-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile?
The IUPAC name of (3R)-3-(2-chloro-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile (CID 171306863) is (3R)-3-(2-chloro-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile.
What is the SMILES notation for (3R)-3-(2-chloro-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile?
The canonical SMILES for (3R)-3-(2-chloro-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile is N#CC[C@H](c1cc([N+](=O)[O-])ccc1Cl)N1CCNCC1.
What is the InChIKey of (3R)-3-(2-chloro-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile?
The InChIKey is JIRSYVZOTQDFEG-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c14-12-2-1-10(18(19)20)9-11(12)13(3-4-15)17-7-5-16-6-8-17/h1-2,9,13,16H,3,5-8H2/t13-/m1/s1.
What are the key properties of (3R)-3-(2-chloro-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile?
(3R)-3-(2-chloro-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile has a molecular weight of 294.74 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-chloro-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile is sourced from PubChem (CID 171306863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).