2-(4-nitrophenyl)piperazine;oxalic acid

C12H15N3O6 — CID 66712778

IUPAC2-(4-nitrophenyl)piperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1ccc(C2CNCCN2)cc1
InChIInChI=1S/C10H13N3O2.C2H2O4/c14-13(15)9-3-1-8(2-4-9)10-7-11-5-6-12-10;3-1(4)2(5)6/h1-4,10-12H,5-7H2;(H,3,4)(H,5,6)
InChIKeyDFRFFPAFQSFCAH-UHFFFAOYSA-N
MW297.27 g/mol
LogP-0.02
Rot. Bonds2

About 2-(4-nitrophenyl)piperazine;oxalic acid

2-(4-nitrophenyl)piperazine;oxalic acid (PubChem CID 66712778) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is 2-(4-nitrophenyl)piperazine;oxalic acid.

Molecular Properties

Compound Name2-(4-nitrophenyl)piperazine;oxalic acid
PubChem CID66712778
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Name2-(4-nitrophenyl)piperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1ccc(C2CNCCN2)cc1
InChIInChI=1S/C10H13N3O2.C2H2O4/c14-13(15)9-3-1-8(2-4-9)10-7-11-5-6-12-10;3-1(4)2(5)6/h1-4,10-12H,5-7H2;(H,3,4)(H,5,6)
InChIKeyDFRFFPAFQSFCAH-UHFFFAOYSA-N
XLogP-0.02
TPSA141.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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-(2-fluoro-5-nitrophenyl)piperazine
CID 171193757
(2S)-2-(4-methyl-3-nitrophenyl)piperazine;hydrochloride
CID 171193790
7-(4-nitrophenyl)-1,4,8,11-tetrazacyclotetradecan-5-one
CID 57119029
2-phenyl-1,4,7,10-tetrazacyclododecane
CID 10901007
5-(4-nitrophenyl)piperazin-2-one
CID 156825093
3-nitro-5-[(2R)-piperazin-2-yl]benzene-1,2-diol
CID 171194223
(2S)-2-(4-methoxy-3-nitrophenyl)piperazine;hydrochloride
CID 171193664
2-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 82363541
[4-[(2S)-piperazin-2-yl]phenyl] acetate;hydrochloride
CID 171193891
2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid
CID 91207736
4-(4-nitrophenyl)azetidin-2-one
CID 55255418

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)piperazine;oxalic acid?
The IUPAC name of 2-(4-nitrophenyl)piperazine;oxalic acid (CID 66712778) is 2-(4-nitrophenyl)piperazine;oxalic acid.
What is the SMILES notation for 2-(4-nitrophenyl)piperazine;oxalic acid?
The canonical SMILES for 2-(4-nitrophenyl)piperazine;oxalic acid is O=C(O)C(=O)O.O=[N+]([O-])c1ccc(C2CNCCN2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)piperazine;oxalic acid?
The InChIKey is DFRFFPAFQSFCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2.C2H2O4/c14-13(15)9-3-1-8(2-4-9)10-7-11-5-6-12-10;3-1(4)2(5)6/h1-4,10-12H,5-7H2;(H,3,4)(H,5,6).
What are the key properties of 2-(4-nitrophenyl)piperazine;oxalic acid?
2-(4-nitrophenyl)piperazine;oxalic acid has a molecular weight of 297.27 g/mol, XLogP of -0.02, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)piperazine;oxalic acid is sourced from PubChem (CID 66712778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).