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

C11H16ClN3O3 — CID 171193664

IUPAC(2S)-2-(4-methoxy-3-nitrophenyl)piperazine;hydrochloride
SMILESCOc1ccc([C@H]2CNCCN2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C11H15N3O3.ClH/c1-17-11-3-2-8(6-10(11)14(15)16)9-7-12-4-5-13-9;/h2-3,6,9,12-13H,4-5,7H2,1H3;1H/t9-;/m1./s1
InChIKeyDDHSHVGHQSOLPY-SBSPUUFOSA-N
MW273.72 g/mol
LogP1.26
Rot. Bonds3

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

(2S)-2-(4-methoxy-3-nitrophenyl)piperazine;hydrochloride (PubChem CID 171193664) has the molecular formula C11H16ClN3O3 and a molecular weight of 273.72 g/mol. Its IUPAC name is (2S)-2-(4-methoxy-3-nitrophenyl)piperazine;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(4-methoxy-3-nitrophenyl)piperazine;hydrochloride
PubChem CID171193664
Molecular FormulaC11H16ClN3O3
Molecular Weight273.72 g/mol
Exact Mass273.09
IUPAC Name(2S)-2-(4-methoxy-3-nitrophenyl)piperazine;hydrochloride
SMILESCOc1ccc([C@H]2CNCCN2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C11H15N3O3.ClH/c1-17-11-3-2-8(6-10(11)14(15)16)9-7-12-4-5-13-9;/h2-3,6,9,12-13H,4-5,7H2,1H3;1H/t9-;/m1./s1
InChIKeyDDHSHVGHQSOLPY-SBSPUUFOSA-N
XLogP1.26
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 51.26
H-Bond Donors ≤ 52
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

(2S)-2-(4-methyl-3-nitrophenyl)piperazine;hydrochloride
CID 171193790
(2R)-2-(4-methoxy-3-nitrophenyl)pyrrolidine;hydrochloride
CID 171195879
(2R)-2-(4-methyl-3-nitrophenyl)piperazine
CID 171194425
3-(4-methoxy-3-nitrophenyl)azetidine;hydrochloride
CID 131879443
(4S)-4-(4-methoxy-3-nitrophenyl)imidazolidin-2-one
CID 171252695
[2-methoxy-4-[(2R)-piperazin-2-yl]phenyl] acetate;hydrochloride
CID 171194561
(2R)-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine
CID 1204071
ethyl 3-(2-nitro-4-piperazin-2-ylphenyl)prop-2-enoate;hydrochloride
CID 70534670
2-methoxy-4-[(2S)-piperazin-2-yl]benzonitrile
CID 71272457
3-nitro-5-[(2R)-piperazin-2-yl]benzene-1,2-diol
CID 171194223
4-(2,2-dibromocyclopropyl)-1-methoxy-2-nitrobenzene
CID 169224101
2-(3-methoxy-4-nitrophenyl)azepane
CID 113452612

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxy-3-nitrophenyl)piperazine;hydrochloride?
The IUPAC name of (2S)-2-(4-methoxy-3-nitrophenyl)piperazine;hydrochloride (CID 171193664) is (2S)-2-(4-methoxy-3-nitrophenyl)piperazine;hydrochloride.
What is the SMILES notation for (2S)-2-(4-methoxy-3-nitrophenyl)piperazine;hydrochloride?
The canonical SMILES for (2S)-2-(4-methoxy-3-nitrophenyl)piperazine;hydrochloride is COc1ccc([C@H]2CNCCN2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of (2S)-2-(4-methoxy-3-nitrophenyl)piperazine;hydrochloride?
The InChIKey is DDHSHVGHQSOLPY-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H15N3O3.ClH/c1-17-11-3-2-8(6-10(11)14(15)16)9-7-12-4-5-13-9;/h2-3,6,9,12-13H,4-5,7H2,1H3;1H/t9-;/m1./s1.
What are the key properties of (2S)-2-(4-methoxy-3-nitrophenyl)piperazine;hydrochloride?
(2S)-2-(4-methoxy-3-nitrophenyl)piperazine;hydrochloride has a molecular weight of 273.72 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxy-3-nitrophenyl)piperazine;hydrochloride is sourced from PubChem (CID 171193664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).