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

C12H18ClN3O3 — CID 17384295

IUPAC2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccccc1N1CCN(CCO)CC1
InChIInChI=1S/C12H17N3O3.ClH/c16-10-9-13-5-7-14(8-6-13)11-3-1-2-4-12(11)15(17)18;/h1-4,16H,5-10H2;1H
InChIKeyKKVVFIJGKNCSLG-UHFFFAOYSA-N
MW287.75 g/mol
LogP1.13
Rot. Bonds4

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

2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride (PubChem CID 17384295) has the molecular formula C12H18ClN3O3 and a molecular weight of 287.75 g/mol. Its IUPAC name is 2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride
PubChem CID17384295
Molecular FormulaC12H18ClN3O3
Molecular Weight287.75 g/mol
Exact Mass287.10
IUPAC Name2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccccc1N1CCN(CCO)CC1
InChIInChI=1S/C12H17N3O3.ClH/c16-10-9-13-5-7-14(8-6-13)11-3-1-2-4-12(11)15(17)18;/h1-4,16H,5-10H2;1H
InChIKeyKKVVFIJGKNCSLG-UHFFFAOYSA-N
XLogP1.13
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 51.13
H-Bond Donors ≤ 51
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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Related Compounds

4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 39118726
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
2-[4-(2-nitrophenyl)piperazin-1-yl]acetonitrile
CID 16656297
2-[4-(3-chloro-2-nitrophenyl)piperazin-1-yl]ethanol
CID 104838811
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-nitrobenzaldehyde
CID 107223439
1-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]-3-phenylurea
CID 2967030
1-(2-nitrophenyl)-4-[2-(4-nitropyrazol-1-yl)ethyl]piperazine
CID 56807209
2-[4-(3-methyl-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol
CID 102605159
4-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethoxy]benzonitrile
CID 27206774
2-[4-(3-amino-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol
CID 107226740
(2R)-1-methoxy-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 7108149
2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid
CID 25360108

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride?
The IUPAC name of 2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride (CID 17384295) is 2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride.
What is the SMILES notation for 2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride?
The canonical SMILES for 2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride is Cl.O=[N+]([O-])c1ccccc1N1CCN(CCO)CC1.
What is the InChIKey of 2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride?
The InChIKey is KKVVFIJGKNCSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3.ClH/c16-10-9-13-5-7-14(8-6-13)11-3-1-2-4-12(11)15(17)18;/h1-4,16H,5-10H2;1H.
What are the key properties of 2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride?
2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride has a molecular weight of 287.75 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride is sourced from PubChem (CID 17384295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).