5-[2-(2-hydroxyethyl)piperidin-1-yl]-2-nitrobenzonitrile

C14H17N3O3 — CID 115500609

IUPAC5-[2-(2-hydroxyethyl)piperidin-1-yl]-2-nitrobenzonitrile
SMILESN#Cc1cc(N2CCCCC2CCO)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3/c15-10-11-9-13(4-5-14(11)17(19)20)16-7-2-1-3-12(16)6-8-18/h4-5,9,12,18H,1-3,6-8H2
InChIKeySNFKFNCKJULXTL-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.21
Rot. Bonds4

About 5-[2-(2-hydroxyethyl)piperidin-1-yl]-2-nitrobenzonitrile

5-[2-(2-hydroxyethyl)piperidin-1-yl]-2-nitrobenzonitrile (PubChem CID 115500609) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 5-[2-(2-hydroxyethyl)piperidin-1-yl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[2-(2-hydroxyethyl)piperidin-1-yl]-2-nitrobenzonitrile
PubChem CID115500609
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name5-[2-(2-hydroxyethyl)piperidin-1-yl]-2-nitrobenzonitrile
SMILESN#Cc1cc(N2CCCCC2CCO)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3/c15-10-11-9-13(4-5-14(11)17(19)20)16-7-2-1-3-12(16)6-8-18/h4-5,9,12,18H,1-3,6-8H2
InChIKeySNFKFNCKJULXTL-UHFFFAOYSA-N
XLogP2.21
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.21
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

5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrobenzonitrile
CID 115349382
5-(2-ethylazepan-1-yl)-2-nitrobenzonitrile
CID 104689811
[1-(3-amino-4-nitrophenyl)azepan-2-yl]methanol
CID 106751882
2-[1-(4-chloro-2-nitrophenyl)piperidin-2-yl]ethanol
CID 60677657
1-(3-cyano-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid
CID 107070169
4-[2-(2-hydroxyethyl)piperidin-1-yl]-3-nitrobenzamide
CID 60677769
2-fluoro-4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitrobenzonitrile
CID 163219894
2-amino-5-[2-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 68541631
3-[2-(hydroxymethyl)azepan-1-yl]-4-nitrobenzonitrile
CID 116636869
2-[1-(2,6-dichloro-4-nitrophenyl)piperidin-2-yl]ethanol
CID 106891932
[(2S)-1-(3-amino-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 69218686
2-[1-(6-hydrazinyl-3-nitro-2-pyridinyl)piperidin-2-yl]ethanol
CID 80928301

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-hydroxyethyl)piperidin-1-yl]-2-nitrobenzonitrile?
The IUPAC name of 5-[2-(2-hydroxyethyl)piperidin-1-yl]-2-nitrobenzonitrile (CID 115500609) is 5-[2-(2-hydroxyethyl)piperidin-1-yl]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[2-(2-hydroxyethyl)piperidin-1-yl]-2-nitrobenzonitrile?
The canonical SMILES for 5-[2-(2-hydroxyethyl)piperidin-1-yl]-2-nitrobenzonitrile is N#Cc1cc(N2CCCCC2CCO)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[2-(2-hydroxyethyl)piperidin-1-yl]-2-nitrobenzonitrile?
The InChIKey is SNFKFNCKJULXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c15-10-11-9-13(4-5-14(11)17(19)20)16-7-2-1-3-12(16)6-8-18/h4-5,9,12,18H,1-3,6-8H2.
What are the key properties of 5-[2-(2-hydroxyethyl)piperidin-1-yl]-2-nitrobenzonitrile?
5-[2-(2-hydroxyethyl)piperidin-1-yl]-2-nitrobenzonitrile has a molecular weight of 275.31 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-hydroxyethyl)piperidin-1-yl]-2-nitrobenzonitrile is sourced from PubChem (CID 115500609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).