2-[4-(3-chloro-2-nitrophenyl)piperazin-1-yl]ethanol

C12H16ClN3O3 — CID 104838811

IUPAC2-[4-(3-chloro-2-nitrophenyl)piperazin-1-yl]ethanol
SMILESO=[N+]([O-])c1c(Cl)cccc1N1CCN(CCO)CC1
InChIInChI=1S/C12H16ClN3O3/c13-10-2-1-3-11(12(10)16(18)19)15-6-4-14(5-7-15)8-9-17/h1-3,17H,4-9H2
InChIKeyWAOXXABXHYUQPZ-UHFFFAOYSA-N
MW285.73 g/mol
LogP1.36
Rot. Bonds4

About 2-[4-(3-chloro-2-nitrophenyl)piperazin-1-yl]ethanol

2-[4-(3-chloro-2-nitrophenyl)piperazin-1-yl]ethanol (PubChem CID 104838811) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-[4-(3-chloro-2-nitrophenyl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(3-chloro-2-nitrophenyl)piperazin-1-yl]ethanol
PubChem CID104838811
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name2-[4-(3-chloro-2-nitrophenyl)piperazin-1-yl]ethanol
SMILESO=[N+]([O-])c1c(Cl)cccc1N1CCN(CCO)CC1
InChIInChI=1S/C12H16ClN3O3/c13-10-2-1-3-11(12(10)16(18)19)15-6-4-14(5-7-15)8-9-17/h1-3,17H,4-9H2
InChIKeyWAOXXABXHYUQPZ-UHFFFAOYSA-N
XLogP1.36
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.36
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

2-[4-(3-methyl-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol
CID 102605159
2-[4-(3-amino-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol
CID 107226740
2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride
CID 17384295
2-[1-(3-chloro-2-nitrophenyl)piperidin-4-yl]oxyethanol
CID 104839124
4-(3-chloro-2-nitrophenyl)-1,4-thiazinane 1-oxide
CID 104838904
2-[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 114799159
1-(3-chloro-2-nitrophenyl)-4-methylsulfonylpiperazine
CID 104839007
[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]methanol
CID 104839141
3-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]propan-1-ol
CID 47091000
1-(3-chloro-2-nitrophenyl)-N,N-dimethylpiperidin-4-amine
CID 104838828
2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
CID 3986576
1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-4-carboxylic acid
CID 104835169

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-2-nitrophenyl)piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-(3-chloro-2-nitrophenyl)piperazin-1-yl]ethanol (CID 104838811) is 2-[4-(3-chloro-2-nitrophenyl)piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-(3-chloro-2-nitrophenyl)piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-(3-chloro-2-nitrophenyl)piperazin-1-yl]ethanol is O=[N+]([O-])c1c(Cl)cccc1N1CCN(CCO)CC1.
What is the InChIKey of 2-[4-(3-chloro-2-nitrophenyl)piperazin-1-yl]ethanol?
The InChIKey is WAOXXABXHYUQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c13-10-2-1-3-11(12(10)16(18)19)15-6-4-14(5-7-15)8-9-17/h1-3,17H,4-9H2.
What are the key properties of 2-[4-(3-chloro-2-nitrophenyl)piperazin-1-yl]ethanol?
2-[4-(3-chloro-2-nitrophenyl)piperazin-1-yl]ethanol has a molecular weight of 285.73 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-2-nitrophenyl)piperazin-1-yl]ethanol is sourced from PubChem (CID 104838811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).