4-[(4-hydroxypiperidin-4-yl)methoxy]-3-nitrobenzonitrile

C13H15N3O4 — CID 81042407

IUPAC4-[(4-hydroxypiperidin-4-yl)methoxy]-3-nitrobenzonitrile
SMILESN#Cc1ccc(OCC2(O)CCNCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O4/c14-8-10-1-2-12(11(7-10)16(18)19)20-9-13(17)3-5-15-6-4-13/h1-2,7,15,17H,3-6,9H2
InChIKeyCKEGBJSWHHGUGH-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.96
Rot. Bonds4

About 4-[(4-hydroxypiperidin-4-yl)methoxy]-3-nitrobenzonitrile

4-[(4-hydroxypiperidin-4-yl)methoxy]-3-nitrobenzonitrile (PubChem CID 81042407) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-[(4-hydroxypiperidin-4-yl)methoxy]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(4-hydroxypiperidin-4-yl)methoxy]-3-nitrobenzonitrile
PubChem CID81042407
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name4-[(4-hydroxypiperidin-4-yl)methoxy]-3-nitrobenzonitrile
SMILESN#Cc1ccc(OCC2(O)CCNCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O4/c14-8-10-1-2-12(11(7-10)16(18)19)20-9-13(17)3-5-15-6-4-13/h1-2,7,15,17H,3-6,9H2
InChIKeyCKEGBJSWHHGUGH-UHFFFAOYSA-N
XLogP0.96
TPSA108.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4-fluoro-2-nitrophenoxy)methyl]piperidin-4-ol
CID 81041016
4-(2-cyclopropyl-2-oxoethoxy)-3-nitrobenzonitrile
CID 63904982
4-[[4-(hydroxymethyl)phenyl]methoxy]-3-nitrobenzonitrile
CID 115969402
4-(3-chloro-2-hydroxypropoxy)-3-nitrobenzonitrile
CID 112560732
4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-3-nitrobenzonitrile
CID 47458913
3-nitro-4-(2-thiophen-2-ylethoxy)benzonitrile
CID 112688054
2-(4-cyano-2-nitrophenoxy)-N-pentan-3-ylacetamide
CID 115595443
4-[(1-hydroxycyclohexyl)methoxy]-3-nitrobenzoic acid
CID 65213761
3-nitro-4-pyrrolidin-3-yloxybenzonitrile
CID 62327417
4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrobenzenesulfonamide
CID 67126502
4-(2-morpholin-4-ylethoxy)-3-nitrobenzonitrile
CID 59313895
2-(4-cyano-2-nitrophenoxy)propanamide
CID 47449451

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxypiperidin-4-yl)methoxy]-3-nitrobenzonitrile?
The IUPAC name of 4-[(4-hydroxypiperidin-4-yl)methoxy]-3-nitrobenzonitrile (CID 81042407) is 4-[(4-hydroxypiperidin-4-yl)methoxy]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(4-hydroxypiperidin-4-yl)methoxy]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(4-hydroxypiperidin-4-yl)methoxy]-3-nitrobenzonitrile is N#Cc1ccc(OCC2(O)CCNCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4-hydroxypiperidin-4-yl)methoxy]-3-nitrobenzonitrile?
The InChIKey is CKEGBJSWHHGUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c14-8-10-1-2-12(11(7-10)16(18)19)20-9-13(17)3-5-15-6-4-13/h1-2,7,15,17H,3-6,9H2.
What are the key properties of 4-[(4-hydroxypiperidin-4-yl)methoxy]-3-nitrobenzonitrile?
4-[(4-hydroxypiperidin-4-yl)methoxy]-3-nitrobenzonitrile has a molecular weight of 277.28 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxypiperidin-4-yl)methoxy]-3-nitrobenzonitrile is sourced from PubChem (CID 81042407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).