2-nitro-N-(oxolan-2-ylmethyl)-5-piperazin-1-ylaniline

C15H22N4O3 — CID 2933906

IUPAC2-nitro-N-(oxolan-2-ylmethyl)-5-piperazin-1-ylaniline
SMILESO=[N+]([O-])c1ccc(N2CCNCC2)cc1NCC1CCCO1
InChIInChI=1S/C15H22N4O3/c20-19(21)15-4-3-12(18-7-5-16-6-8-18)10-14(15)17-11-13-2-1-9-22-13/h3-4,10,13,16-17H,1-2,5-9,11H2
InChIKeyNBQUAKXLTFLOAI-UHFFFAOYSA-N
MW306.37 g/mol
LogP1.60
Rot. Bonds5

About 2-nitro-N-(oxolan-2-ylmethyl)-5-piperazin-1-ylaniline

2-nitro-N-(oxolan-2-ylmethyl)-5-piperazin-1-ylaniline (PubChem CID 2933906) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-nitro-N-(oxolan-2-ylmethyl)-5-piperazin-1-ylaniline.

Molecular Properties

Compound Name2-nitro-N-(oxolan-2-ylmethyl)-5-piperazin-1-ylaniline
PubChem CID2933906
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name2-nitro-N-(oxolan-2-ylmethyl)-5-piperazin-1-ylaniline
SMILESO=[N+]([O-])c1ccc(N2CCNCC2)cc1NCC1CCCO1
InChIInChI=1S/C15H22N4O3/c20-19(21)15-4-3-12(18-7-5-16-6-8-18)10-14(15)17-11-13-2-1-9-22-13/h3-4,10,13,16-17H,1-2,5-9,11H2
InChIKeyNBQUAKXLTFLOAI-UHFFFAOYSA-N
XLogP1.60
TPSA79.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.60
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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Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(oxolan-2-ylmethyl)-5-piperazin-1-ylaniline?
The IUPAC name of 2-nitro-N-(oxolan-2-ylmethyl)-5-piperazin-1-ylaniline (CID 2933906) is 2-nitro-N-(oxolan-2-ylmethyl)-5-piperazin-1-ylaniline.
What is the SMILES notation for 2-nitro-N-(oxolan-2-ylmethyl)-5-piperazin-1-ylaniline?
The canonical SMILES for 2-nitro-N-(oxolan-2-ylmethyl)-5-piperazin-1-ylaniline is O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCC1CCCO1.
What is the InChIKey of 2-nitro-N-(oxolan-2-ylmethyl)-5-piperazin-1-ylaniline?
The InChIKey is NBQUAKXLTFLOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c20-19(21)15-4-3-12(18-7-5-16-6-8-18)10-14(15)17-11-13-2-1-9-22-13/h3-4,10,13,16-17H,1-2,5-9,11H2.
What are the key properties of 2-nitro-N-(oxolan-2-ylmethyl)-5-piperazin-1-ylaniline?
2-nitro-N-(oxolan-2-ylmethyl)-5-piperazin-1-ylaniline has a molecular weight of 306.37 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(oxolan-2-ylmethyl)-5-piperazin-1-ylaniline is sourced from PubChem (CID 2933906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).