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

C12H17ClN3O3+ — CID 7059996

IUPAC2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]ethanol
SMILESO=[N+]([O-])c1cc(Cl)ccc1N1CC[NH+](CCO)CC1
InChIInChI=1S/C12H16ClN3O3/c13-10-1-2-11(12(9-10)16(18)19)15-5-3-14(4-6-15)7-8-17/h1-2,9,17H,3-8H2/p+1
InChIKeyIGAXAUQESKLXLF-UHFFFAOYSA-O
MW286.74 g/mol
LogP-0.05
Rot. Bonds4

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

2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]ethanol (PubChem CID 7059996) has the molecular formula C12H17ClN3O3+ and a molecular weight of 286.74 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]ethanol
PubChem CID7059996
Molecular FormulaC12H17ClN3O3+
Molecular Weight286.74 g/mol
Exact Mass286.10
IUPAC Name2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]ethanol
SMILESO=[N+]([O-])c1cc(Cl)ccc1N1CC[NH+](CCO)CC1
InChIInChI=1S/C12H16ClN3O3/c13-10-1-2-11(12(9-10)16(18)19)15-5-3-14(4-6-15)7-8-17/h1-2,9,17H,3-8H2/p+1
InChIKeyIGAXAUQESKLXLF-UHFFFAOYSA-O
XLogP-0.05
TPSA71.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.74
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,4-dinitrophenyl)piperazin-1-ium-1-yl]ethanol
CID 7122193
2-[4-[5-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2,4-dinitrophenyl]piperazin-1-ium-1-yl]ethanol
CID 7154427
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
4-(4-chloro-2-nitrophenyl)thiomorpholine
CID 2798454
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid
CID 19624576
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9338213
1-(4-chloro-2-nitrophenyl)-1,4-diazepan-4-ium
CID 5055951
3,4-dihydro-2H-quinolin-1-yl-[4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-nitrophenyl]methanone
CID 7390314
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9338756

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]ethanol?
The IUPAC name of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]ethanol (CID 7059996) is 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]ethanol.
What is the SMILES notation for 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]ethanol?
The canonical SMILES for 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]ethanol is O=[N+]([O-])c1cc(Cl)ccc1N1CC[NH+](CCO)CC1.
What is the InChIKey of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]ethanol?
The InChIKey is IGAXAUQESKLXLF-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16ClN3O3/c13-10-1-2-11(12(9-10)16(18)19)15-5-3-14(4-6-15)7-8-17/h1-2,9,17H,3-8H2/p+1.
What are the key properties of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]ethanol?
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]ethanol has a molecular weight of 286.74 g/mol, XLogP of -0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]ethanol is sourced from PubChem (CID 7059996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).