2-chloro-4-nitro-5-piperazin-1-ylaniline

C10H13ClN4O2 — CID 2918662

IUPAC2-chloro-4-nitro-5-piperazin-1-ylaniline
SMILESNc1cc(N2CCNCC2)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H13ClN4O2/c11-7-5-10(15(16)17)9(6-8(7)12)14-3-1-13-2-4-14/h5-6,13H,1-4,12H2
InChIKeyCKENAFXDMPCJLA-UHFFFAOYSA-N
MW256.69 g/mol
LogP1.24
Rot. Bonds2

About 2-chloro-4-nitro-5-piperazin-1-ylaniline

2-chloro-4-nitro-5-piperazin-1-ylaniline (PubChem CID 2918662) has the molecular formula C10H13ClN4O2 and a molecular weight of 256.69 g/mol. Its IUPAC name is 2-chloro-4-nitro-5-piperazin-1-ylaniline.

Molecular Properties

Compound Name2-chloro-4-nitro-5-piperazin-1-ylaniline
PubChem CID2918662
Molecular FormulaC10H13ClN4O2
Molecular Weight256.69 g/mol
Exact Mass256.07
IUPAC Name2-chloro-4-nitro-5-piperazin-1-ylaniline
SMILESNc1cc(N2CCNCC2)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H13ClN4O2/c11-7-5-10(15(16)17)9(6-8(7)12)14-3-1-13-2-4-14/h5-6,13H,1-4,12H2
InChIKeyCKENAFXDMPCJLA-UHFFFAOYSA-N
XLogP1.24
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 2-chloro-4-nitro-5-piperazin-1-ylaniline?
The IUPAC name of 2-chloro-4-nitro-5-piperazin-1-ylaniline (CID 2918662) is 2-chloro-4-nitro-5-piperazin-1-ylaniline.
What is the SMILES notation for 2-chloro-4-nitro-5-piperazin-1-ylaniline?
The canonical SMILES for 2-chloro-4-nitro-5-piperazin-1-ylaniline is Nc1cc(N2CCNCC2)c([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-4-nitro-5-piperazin-1-ylaniline?
The InChIKey is CKENAFXDMPCJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O2/c11-7-5-10(15(16)17)9(6-8(7)12)14-3-1-13-2-4-14/h5-6,13H,1-4,12H2.
What are the key properties of 2-chloro-4-nitro-5-piperazin-1-ylaniline?
2-chloro-4-nitro-5-piperazin-1-ylaniline has a molecular weight of 256.69 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-5-piperazin-1-ylaniline is sourced from PubChem (CID 2918662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).