2-(2-ethylpiperazin-1-yl)-5-nitrophenol

C12H17N3O3 — CID 145202698

IUPAC2-(2-ethylpiperazin-1-yl)-5-nitrophenol
SMILESCCC1CNCCN1c1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C12H17N3O3/c1-2-9-8-13-5-6-14(9)11-4-3-10(15(17)18)7-12(11)16/h3-4,7,9,13,16H,2,5-6,8H2,1H3
InChIKeyBTYGJBXEMCFGTB-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.49
Rot. Bonds3

About 2-(2-ethylpiperazin-1-yl)-5-nitrophenol

2-(2-ethylpiperazin-1-yl)-5-nitrophenol (PubChem CID 145202698) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-(2-ethylpiperazin-1-yl)-5-nitrophenol.

Molecular Properties

Compound Name2-(2-ethylpiperazin-1-yl)-5-nitrophenol
PubChem CID145202698
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-(2-ethylpiperazin-1-yl)-5-nitrophenol
SMILESCCC1CNCCN1c1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C12H17N3O3/c1-2-9-8-13-5-6-14(9)11-4-3-10(15(17)18)7-12(11)16/h3-4,7,9,13,16H,2,5-6,8H2,1H3
InChIKeyBTYGJBXEMCFGTB-UHFFFAOYSA-N
XLogP1.49
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-ethylpiperazin-1-yl)-5-nitrophenol?
The IUPAC name of 2-(2-ethylpiperazin-1-yl)-5-nitrophenol (CID 145202698) is 2-(2-ethylpiperazin-1-yl)-5-nitrophenol.
What is the SMILES notation for 2-(2-ethylpiperazin-1-yl)-5-nitrophenol?
The canonical SMILES for 2-(2-ethylpiperazin-1-yl)-5-nitrophenol is CCC1CNCCN1c1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of 2-(2-ethylpiperazin-1-yl)-5-nitrophenol?
The InChIKey is BTYGJBXEMCFGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-2-9-8-13-5-6-14(9)11-4-3-10(15(17)18)7-12(11)16/h3-4,7,9,13,16H,2,5-6,8H2,1H3.
What are the key properties of 2-(2-ethylpiperazin-1-yl)-5-nitrophenol?
2-(2-ethylpiperazin-1-yl)-5-nitrophenol has a molecular weight of 251.29 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylpiperazin-1-yl)-5-nitrophenol is sourced from PubChem (CID 145202698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).