(2S)-2-(4-methyl-3-nitrophenyl)piperazine;hydrochloride

C11H16ClN3O2 — CID 171193790

IUPAC(2S)-2-(4-methyl-3-nitrophenyl)piperazine;hydrochloride
SMILESCc1ccc([C@H]2CNCCN2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C11H15N3O2.ClH/c1-8-2-3-9(6-11(8)14(15)16)10-7-12-4-5-13-10;/h2-3,6,10,12-13H,4-5,7H2,1H3;1H/t10-;/m1./s1
InChIKeyZVZWWSVMFIOHIZ-HNCPQSOCSA-N
MW257.72 g/mol
LogP1.56
Rot. Bonds2

About (2S)-2-(4-methyl-3-nitrophenyl)piperazine;hydrochloride

(2S)-2-(4-methyl-3-nitrophenyl)piperazine;hydrochloride (PubChem CID 171193790) has the molecular formula C11H16ClN3O2 and a molecular weight of 257.72 g/mol. Its IUPAC name is (2S)-2-(4-methyl-3-nitrophenyl)piperazine;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(4-methyl-3-nitrophenyl)piperazine;hydrochloride
PubChem CID171193790
Molecular FormulaC11H16ClN3O2
Molecular Weight257.72 g/mol
Exact Mass257.09
IUPAC Name(2S)-2-(4-methyl-3-nitrophenyl)piperazine;hydrochloride
SMILESCc1ccc([C@H]2CNCCN2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C11H15N3O2.ClH/c1-8-2-3-9(6-11(8)14(15)16)10-7-12-4-5-13-10;/h2-3,6,10,12-13H,4-5,7H2,1H3;1H/t10-;/m1./s1
InChIKeyZVZWWSVMFIOHIZ-HNCPQSOCSA-N
XLogP1.56
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.56
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

(2R)-2-(4-methyl-3-nitrophenyl)piperazine
CID 171194425
(2S)-2-(4-methoxy-3-nitrophenyl)piperazine;hydrochloride
CID 171193664
(2R)-2-(4-methyl-3-nitrophenyl)pyrrolidine
CID 66518975
3-nitro-5-[(2R)-piperazin-2-yl]benzene-1,2-diol
CID 171194223
ethyl 3-(2-nitro-4-piperazin-2-ylphenyl)prop-2-enoate;hydrochloride
CID 70534670
(2R)-2-(4-fluoro-3-methylphenyl)piperazine;hydrochloride
CID 171194333
(2S)-2-(5-chloro-2-nitrophenyl)piperazine;hydrochloride
CID 171193773
(2S)-2-(3-methyl-4-nitrophenyl)azetidine
CID 130744358
2-(3-methyl-4-nitrophenyl)azetidine
CID 130043332
2-(4-nitrophenyl)piperazine;oxalic acid
CID 66712778
(2R)-2-(6-nitro-1,3-benzodioxol-5-yl)piperazine;hydrochloride
CID 171194477
3-(3-methyl-4-nitrophenyl)morpholine
CID 130041687

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methyl-3-nitrophenyl)piperazine;hydrochloride?
The IUPAC name of (2S)-2-(4-methyl-3-nitrophenyl)piperazine;hydrochloride (CID 171193790) is (2S)-2-(4-methyl-3-nitrophenyl)piperazine;hydrochloride.
What is the SMILES notation for (2S)-2-(4-methyl-3-nitrophenyl)piperazine;hydrochloride?
The canonical SMILES for (2S)-2-(4-methyl-3-nitrophenyl)piperazine;hydrochloride is Cc1ccc([C@H]2CNCCN2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of (2S)-2-(4-methyl-3-nitrophenyl)piperazine;hydrochloride?
The InChIKey is ZVZWWSVMFIOHIZ-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H15N3O2.ClH/c1-8-2-3-9(6-11(8)14(15)16)10-7-12-4-5-13-10;/h2-3,6,10,12-13H,4-5,7H2,1H3;1H/t10-;/m1./s1.
What are the key properties of (2S)-2-(4-methyl-3-nitrophenyl)piperazine;hydrochloride?
(2S)-2-(4-methyl-3-nitrophenyl)piperazine;hydrochloride has a molecular weight of 257.72 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methyl-3-nitrophenyl)piperazine;hydrochloride is sourced from PubChem (CID 171193790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).