2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol

C12H17N3O3 — CID 2763936

IUPAC2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol
SMILESO=[N+]([O-])c1ccc(N2CCN(CCO)CC2)cc1
InChIInChI=1S/C12H17N3O3/c16-10-9-13-5-7-14(8-6-13)11-1-3-12(4-2-11)15(17)18/h1-4,16H,5-10H2
InChIKeyWVNPWSRYQDRSIS-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.71
Rot. Bonds4

About 2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol

2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol (PubChem CID 2763936) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol
PubChem CID2763936
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol
SMILESO=[N+]([O-])c1ccc(N2CCN(CCO)CC2)cc1
InChIInChI=1S/C12H17N3O3/c16-10-9-13-5-7-14(8-6-13)11-1-3-12(4-2-11)15(17)18/h1-4,16H,5-10H2
InChIKeyWVNPWSRYQDRSIS-UHFFFAOYSA-N
XLogP0.71
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

Dropropizine
CID 3169
Levodropropizine
CID 65859
HC Blue 2
CID 36383
HC Yellow No. 2
CID 78637
Disperse red 1
CID 17886
Piperidine, 1-(4-nitrophenyl)-
CID 81049
4-(4-Nitrophenyl)morpholine
CID 25222
HC Yellow 5
CID 3648504
Ethanol, 2,2'-((4-(2-(4-nitrophenyl)diazenyl)phenyl)imino)bis-
CID 17651
1-(4-Fluorophenyl)-4-(4-nitrophenyl)piperazine
CID 2765094
Mls001183678
CID 4011831
4-(4-Nitro-3-piperidin-1-ylphenyl)morpholine
CID 4373472

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol (CID 2763936) is 2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol is O=[N+]([O-])c1ccc(N2CCN(CCO)CC2)cc1.
What is the InChIKey of 2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol?
The InChIKey is WVNPWSRYQDRSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c16-10-9-13-5-7-14(8-6-13)11-1-3-12(4-2-11)15(17)18/h1-4,16H,5-10H2.
What are the key properties of 2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol?
2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol has a molecular weight of 251.29 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol is sourced from PubChem (CID 2763936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).