2-[1-(3-chloro-2-nitrophenyl)piperidin-4-yl]oxyethanol

C13H17ClN2O4 — CID 104839124

IUPAC2-[1-(3-chloro-2-nitrophenyl)piperidin-4-yl]oxyethanol
SMILESO=[N+]([O-])c1c(Cl)cccc1N1CCC(OCCO)CC1
InChIInChI=1S/C13H17ClN2O4/c14-11-2-1-3-12(13(11)16(18)19)15-6-4-10(5-7-15)20-9-8-17/h1-3,10,17H,4-9H2
InChIKeyNOYGPISGBYBXSS-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.23
Rot. Bonds5

About 2-[1-(3-chloro-2-nitrophenyl)piperidin-4-yl]oxyethanol

2-[1-(3-chloro-2-nitrophenyl)piperidin-4-yl]oxyethanol (PubChem CID 104839124) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 2-[1-(3-chloro-2-nitrophenyl)piperidin-4-yl]oxyethanol.

Molecular Properties

Compound Name2-[1-(3-chloro-2-nitrophenyl)piperidin-4-yl]oxyethanol
PubChem CID104839124
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name2-[1-(3-chloro-2-nitrophenyl)piperidin-4-yl]oxyethanol
SMILESO=[N+]([O-])c1c(Cl)cccc1N1CCC(OCCO)CC1
InChIInChI=1S/C13H17ClN2O4/c14-11-2-1-3-12(13(11)16(18)19)15-6-4-10(5-7-15)20-9-8-17/h1-3,10,17H,4-9H2
InChIKeyNOYGPISGBYBXSS-UHFFFAOYSA-N
XLogP2.23
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.23
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-[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 114799159
[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]methanol
CID 104839141
2-[4-(3-chloro-2-nitrophenyl)piperazin-1-yl]ethanol
CID 104838811
1-(3-chloro-2-nitrophenyl)-N,N-dimethylpiperidin-4-amine
CID 104838828
2-[1-[2-(hydroxymethyl)-4-nitrophenyl]piperidin-4-yl]oxyethanol
CID 82016720
4-(3-chloro-2-nitrophenyl)-1,4-thiazinane 1-oxide
CID 104838904
1-(3-chloro-2-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 104839441
1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrrolidine
CID 114271952
2-[1-(2-amino-3-fluorophenyl)piperidin-4-yl]oxyethanol
CID 82695538
1-(3-chloro-2-nitrophenyl)-3-ethylazetidin-3-ol
CID 113459385
3-chloro-4-[4-(2-hydroxyethoxy)piperidin-1-yl]benzenecarboximidamide
CID 82696027
1-(3-chloro-2-nitrophenyl)-4-methylsulfonylpiperazine
CID 104839007

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-2-nitrophenyl)piperidin-4-yl]oxyethanol?
The IUPAC name of 2-[1-(3-chloro-2-nitrophenyl)piperidin-4-yl]oxyethanol (CID 104839124) is 2-[1-(3-chloro-2-nitrophenyl)piperidin-4-yl]oxyethanol.
What is the SMILES notation for 2-[1-(3-chloro-2-nitrophenyl)piperidin-4-yl]oxyethanol?
The canonical SMILES for 2-[1-(3-chloro-2-nitrophenyl)piperidin-4-yl]oxyethanol is O=[N+]([O-])c1c(Cl)cccc1N1CCC(OCCO)CC1.
What is the InChIKey of 2-[1-(3-chloro-2-nitrophenyl)piperidin-4-yl]oxyethanol?
The InChIKey is NOYGPISGBYBXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c14-11-2-1-3-12(13(11)16(18)19)15-6-4-10(5-7-15)20-9-8-17/h1-3,10,17H,4-9H2.
What are the key properties of 2-[1-(3-chloro-2-nitrophenyl)piperidin-4-yl]oxyethanol?
2-[1-(3-chloro-2-nitrophenyl)piperidin-4-yl]oxyethanol has a molecular weight of 300.74 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-2-nitrophenyl)piperidin-4-yl]oxyethanol is sourced from PubChem (CID 104839124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).