(2S)-2-(5-chloro-2-nitrophenyl)piperazine;hydrochloride

C10H13Cl2N3O2 — CID 171193773

IUPAC(2S)-2-(5-chloro-2-nitrophenyl)piperazine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(Cl)cc1[C@H]1CNCCN1
InChIInChI=1S/C10H12ClN3O2.ClH/c11-7-1-2-10(14(15)16)8(5-7)9-6-12-3-4-13-9;/h1-2,5,9,12-13H,3-4,6H2;1H/t9-;/m1./s1
InChIKeyUVWUPXXCIBETFB-SBSPUUFOSA-N
MW278.14 g/mol
LogP1.90
Rot. Bonds2

About (2S)-2-(5-chloro-2-nitrophenyl)piperazine;hydrochloride

(2S)-2-(5-chloro-2-nitrophenyl)piperazine;hydrochloride (PubChem CID 171193773) has the molecular formula C10H13Cl2N3O2 and a molecular weight of 278.14 g/mol. Its IUPAC name is (2S)-2-(5-chloro-2-nitrophenyl)piperazine;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(5-chloro-2-nitrophenyl)piperazine;hydrochloride
PubChem CID171193773
Molecular FormulaC10H13Cl2N3O2
Molecular Weight278.14 g/mol
Exact Mass277.04
IUPAC Name(2S)-2-(5-chloro-2-nitrophenyl)piperazine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(Cl)cc1[C@H]1CNCCN1
InChIInChI=1S/C10H12ClN3O2.ClH/c11-7-1-2-10(14(15)16)8(5-7)9-6-12-3-4-13-9;/h1-2,5,9,12-13H,3-4,6H2;1H/t9-;/m1./s1
InChIKeyUVWUPXXCIBETFB-SBSPUUFOSA-N
XLogP1.90
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.14
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(2S)-2-(5-chloro-2-nitrophenyl)aziridine
CID 55263842
(2S)-2-(5-fluoro-2-nitrophenyl)piperazine
CID 171193759
(3S)-3-(5-chloro-2-nitrophenyl)morpholine
CID 131335857
(2S)-2-(5-chloro-2-nitrophenyl)piperidine
CID 131335859
4-chloro-2-(5-chloro-2-nitrophenyl)piperidine
CID 10731076
(2R)-2-(6-nitro-1,3-benzodioxol-5-yl)piperazine;hydrochloride
CID 171194477
(2S)-2-(2-fluoro-5-nitrophenyl)piperazine
CID 171193757
(2S)-2-(4-methyl-3-nitrophenyl)piperazine;hydrochloride
CID 171193790
(2R)-2-(4-methyl-3-nitrophenyl)piperazine
CID 171194425
3-nitro-5-[(2R)-piperazin-2-yl]benzene-1,2-diol
CID 171194223
4-(5-chloro-2-nitrophenyl)pyrrolidin-2-one
CID 118276984
4-chloro-2-cyclohexyl-1-nitrobenzene
CID 12007670

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-chloro-2-nitrophenyl)piperazine;hydrochloride?
The IUPAC name of (2S)-2-(5-chloro-2-nitrophenyl)piperazine;hydrochloride (CID 171193773) is (2S)-2-(5-chloro-2-nitrophenyl)piperazine;hydrochloride.
What is the SMILES notation for (2S)-2-(5-chloro-2-nitrophenyl)piperazine;hydrochloride?
The canonical SMILES for (2S)-2-(5-chloro-2-nitrophenyl)piperazine;hydrochloride is Cl.O=[N+]([O-])c1ccc(Cl)cc1[C@H]1CNCCN1.
What is the InChIKey of (2S)-2-(5-chloro-2-nitrophenyl)piperazine;hydrochloride?
The InChIKey is UVWUPXXCIBETFB-SBSPUUFOSA-N. The full InChI is InChI=1S/C10H12ClN3O2.ClH/c11-7-1-2-10(14(15)16)8(5-7)9-6-12-3-4-13-9;/h1-2,5,9,12-13H,3-4,6H2;1H/t9-;/m1./s1.
What are the key properties of (2S)-2-(5-chloro-2-nitrophenyl)piperazine;hydrochloride?
(2S)-2-(5-chloro-2-nitrophenyl)piperazine;hydrochloride has a molecular weight of 278.14 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-chloro-2-nitrophenyl)piperazine;hydrochloride is sourced from PubChem (CID 171193773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).