(2R)-2-(6-nitro-1,3-benzodioxol-5-yl)piperazine;hydrochloride

C11H14ClN3O4 — CID 171194477

IUPAC(2R)-2-(6-nitro-1,3-benzodioxol-5-yl)piperazine;hydrochloride
SMILESCl.O=[N+]([O-])c1cc2c(cc1[C@@H]1CNCCN1)OCO2
InChIInChI=1S/C11H13N3O4.ClH/c15-14(16)9-4-11-10(17-6-18-11)3-7(9)8-5-12-1-2-13-8;/h3-4,8,12-13H,1-2,5-6H2;1H/t8-;/m0./s1
InChIKeyFYMKSPQQUABWOJ-QRPNPIFTSA-N
MW287.70 g/mol
LogP0.98
Rot. Bonds2

About (2R)-2-(6-nitro-1,3-benzodioxol-5-yl)piperazine;hydrochloride

(2R)-2-(6-nitro-1,3-benzodioxol-5-yl)piperazine;hydrochloride (PubChem CID 171194477) has the molecular formula C11H14ClN3O4 and a molecular weight of 287.70 g/mol. Its IUPAC name is (2R)-2-(6-nitro-1,3-benzodioxol-5-yl)piperazine;hydrochloride.

Molecular Properties

Compound Name(2R)-2-(6-nitro-1,3-benzodioxol-5-yl)piperazine;hydrochloride
PubChem CID171194477
Molecular FormulaC11H14ClN3O4
Molecular Weight287.70 g/mol
Exact Mass287.07
IUPAC Name(2R)-2-(6-nitro-1,3-benzodioxol-5-yl)piperazine;hydrochloride
SMILESCl.O=[N+]([O-])c1cc2c(cc1[C@@H]1CNCCN1)OCO2
InChIInChI=1S/C11H13N3O4.ClH/c15-14(16)9-4-11-10(17-6-18-11)3-7(9)8-5-12-1-2-13-8;/h3-4,8,12-13H,1-2,5-6H2;1H/t8-;/m0./s1
InChIKeyFYMKSPQQUABWOJ-QRPNPIFTSA-N
XLogP0.98
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)piperazine;hydrochloride
CID 171193773
(2S)-2-(5-fluoro-2-nitrophenyl)piperazine
CID 171193759
(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
N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidin-3-amine
CID 79724723
2-(1,3-benzodioxol-5-yl)piperazine
CID 2771771
N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxamide
CID 63005687
(2S)-2-(1,3-benzodioxol-4-yl)piperazine
CID 171193726
(2S)-2-(2-fluoro-5-nitrophenyl)piperazine
CID 171193757
(2S)-2-(4-methoxy-3-nitrophenyl)piperazine;hydrochloride
CID 171193664
(3R)-N-(6-nitro-1,3-benzodioxol-5-yl)piperidine-3-carboxamide
CID 81119591

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-nitro-1,3-benzodioxol-5-yl)piperazine;hydrochloride?
The IUPAC name of (2R)-2-(6-nitro-1,3-benzodioxol-5-yl)piperazine;hydrochloride (CID 171194477) is (2R)-2-(6-nitro-1,3-benzodioxol-5-yl)piperazine;hydrochloride.
What is the SMILES notation for (2R)-2-(6-nitro-1,3-benzodioxol-5-yl)piperazine;hydrochloride?
The canonical SMILES for (2R)-2-(6-nitro-1,3-benzodioxol-5-yl)piperazine;hydrochloride is Cl.O=[N+]([O-])c1cc2c(cc1[C@@H]1CNCCN1)OCO2.
What is the InChIKey of (2R)-2-(6-nitro-1,3-benzodioxol-5-yl)piperazine;hydrochloride?
The InChIKey is FYMKSPQQUABWOJ-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H13N3O4.ClH/c15-14(16)9-4-11-10(17-6-18-11)3-7(9)8-5-12-1-2-13-8;/h3-4,8,12-13H,1-2,5-6H2;1H/t8-;/m0./s1.
What are the key properties of (2R)-2-(6-nitro-1,3-benzodioxol-5-yl)piperazine;hydrochloride?
(2R)-2-(6-nitro-1,3-benzodioxol-5-yl)piperazine;hydrochloride has a molecular weight of 287.70 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-nitro-1,3-benzodioxol-5-yl)piperazine;hydrochloride is sourced from PubChem (CID 171194477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).