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

C13H17ClN2O3 — CID 60677657

IUPAC2-[1-(4-chloro-2-nitrophenyl)piperidin-2-yl]ethanol
SMILESO=[N+]([O-])c1cc(Cl)ccc1N1CCCCC1CCO
InChIInChI=1S/C13H17ClN2O3/c14-10-4-5-12(13(9-10)16(18)19)15-7-2-1-3-11(15)6-8-17/h4-5,9,11,17H,1-3,6-8H2
InChIKeyPRZTWXIYHJAPIW-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.99
Rot. Bonds4

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

2-[1-(4-chloro-2-nitrophenyl)piperidin-2-yl]ethanol (PubChem CID 60677657) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 2-[1-(4-chloro-2-nitrophenyl)piperidin-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-(4-chloro-2-nitrophenyl)piperidin-2-yl]ethanol
PubChem CID60677657
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name2-[1-(4-chloro-2-nitrophenyl)piperidin-2-yl]ethanol
SMILESO=[N+]([O-])c1cc(Cl)ccc1N1CCCCC1CCO
InChIInChI=1S/C13H17ClN2O3/c14-10-4-5-12(13(9-10)16(18)19)15-7-2-1-3-11(15)6-8-17/h4-5,9,11,17H,1-3,6-8H2
InChIKeyPRZTWXIYHJAPIW-UHFFFAOYSA-N
XLogP2.99
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.99
H-Bond Donors ≤ 51
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

4-[2-(2-hydroxyethyl)piperidin-1-yl]-3-nitrobenzamide
CID 60677769
3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-2-yl]propan-1-ol
CID 163219842
2-[1-(5-chloro-2-nitrophenyl)piperidin-2-yl]-N-methylethanamine
CID 115471874
1-(4-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 19624574
5-chloro-2-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
CID 62493326
2-[1-(2,6-dichloro-4-nitrophenyl)piperidin-2-yl]ethanol
CID 106891932
4-[2-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzamide
CID 60631710
5-[2-(2-hydroxyethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500609
[1-[4-(hydroxymethyl)-2-nitrophenyl]pyrrolidin-2-yl]methanol
CID 61411135
[1-(5-chloro-2-nitrophenyl)pyrrolidin-2-yl]methanamine
CID 115471938
[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]methanol
CID 116739629
2-[1-(3-amino-2-nitrophenyl)piperidin-2-yl]ethanol
CID 80767784

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-2-nitrophenyl)piperidin-2-yl]ethanol?
The IUPAC name of 2-[1-(4-chloro-2-nitrophenyl)piperidin-2-yl]ethanol (CID 60677657) is 2-[1-(4-chloro-2-nitrophenyl)piperidin-2-yl]ethanol.
What is the SMILES notation for 2-[1-(4-chloro-2-nitrophenyl)piperidin-2-yl]ethanol?
The canonical SMILES for 2-[1-(4-chloro-2-nitrophenyl)piperidin-2-yl]ethanol is O=[N+]([O-])c1cc(Cl)ccc1N1CCCCC1CCO.
What is the InChIKey of 2-[1-(4-chloro-2-nitrophenyl)piperidin-2-yl]ethanol?
The InChIKey is PRZTWXIYHJAPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c14-10-4-5-12(13(9-10)16(18)19)15-7-2-1-3-11(15)6-8-17/h4-5,9,11,17H,1-3,6-8H2.
What are the key properties of 2-[1-(4-chloro-2-nitrophenyl)piperidin-2-yl]ethanol?
2-[1-(4-chloro-2-nitrophenyl)piperidin-2-yl]ethanol has a molecular weight of 284.74 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-2-nitrophenyl)piperidin-2-yl]ethanol is sourced from PubChem (CID 60677657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).