1-(4-chloro-2-nitrophenyl)piperazine;hydrochloride

C10H13Cl2N3O2 — CID 2771405

IUPAC1-(4-chloro-2-nitrophenyl)piperazine;hydrochloride
SMILESCl.O=[N+]([O-])c1cc(Cl)ccc1N1CCNCC1
InChIInChI=1S/C10H12ClN3O2.ClH/c11-8-1-2-9(10(7-8)14(15)16)13-5-3-12-4-6-13;/h1-2,7,12H,3-6H2;1H
InChIKeyXYHXYXXVKQCEIC-UHFFFAOYSA-N
MW278.14 g/mol
LogP2.08
Rot. Bonds2

About 1-(4-chloro-2-nitrophenyl)piperazine;hydrochloride

1-(4-chloro-2-nitrophenyl)piperazine;hydrochloride (PubChem CID 2771405) has the molecular formula C10H13Cl2N3O2 and a molecular weight of 278.14 g/mol. Its IUPAC name is 1-(4-chloro-2-nitrophenyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-(4-chloro-2-nitrophenyl)piperazine;hydrochloride
PubChem CID2771405
Molecular FormulaC10H13Cl2N3O2
Molecular Weight278.14 g/mol
Exact Mass277.04
IUPAC Name1-(4-chloro-2-nitrophenyl)piperazine;hydrochloride
SMILESCl.O=[N+]([O-])c1cc(Cl)ccc1N1CCNCC1
InChIInChI=1S/C10H12ClN3O2.ClH/c11-8-1-2-9(10(7-8)14(15)16)13-5-3-12-4-6-13;/h1-2,7,12H,3-6H2;1H
InChIKeyXYHXYXXVKQCEIC-UHFFFAOYSA-N
XLogP2.08
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.14
LogP ≤ 52.08
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-nitrophenyl)piperazine;hydrochloride?
The IUPAC name of 1-(4-chloro-2-nitrophenyl)piperazine;hydrochloride (CID 2771405) is 1-(4-chloro-2-nitrophenyl)piperazine;hydrochloride.
What is the SMILES notation for 1-(4-chloro-2-nitrophenyl)piperazine;hydrochloride?
The canonical SMILES for 1-(4-chloro-2-nitrophenyl)piperazine;hydrochloride is Cl.O=[N+]([O-])c1cc(Cl)ccc1N1CCNCC1.
What is the InChIKey of 1-(4-chloro-2-nitrophenyl)piperazine;hydrochloride?
The InChIKey is XYHXYXXVKQCEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O2.ClH/c11-8-1-2-9(10(7-8)14(15)16)13-5-3-12-4-6-13;/h1-2,7,12H,3-6H2;1H.
What are the key properties of 1-(4-chloro-2-nitrophenyl)piperazine;hydrochloride?
1-(4-chloro-2-nitrophenyl)piperazine;hydrochloride has a molecular weight of 278.14 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-nitrophenyl)piperazine;hydrochloride is sourced from PubChem (CID 2771405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).