2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethanol

C12H17N3O3 — CID 62358308

IUPAC2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethanol
SMILESO=[N+]([O-])c1cnccc1N1CCCC(CCO)C1
InChIInChI=1S/C12H17N3O3/c16-7-4-10-2-1-6-14(9-10)11-3-5-13-8-12(11)15(17)18/h3,5,8,10,16H,1-2,4,6-7,9H2
InChIKeyKAJRVUXHNCJYKH-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.59
Rot. Bonds4

About 2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethanol

2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethanol (PubChem CID 62358308) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethanol
PubChem CID62358308
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethanol
SMILESO=[N+]([O-])c1cnccc1N1CCCC(CCO)C1
InChIInChI=1S/C12H17N3O3/c16-7-4-10-2-1-6-14(9-10)11-3-5-13-8-12(11)15(17)18/h3,5,8,10,16H,1-2,4,6-7,9H2
InChIKeyKAJRVUXHNCJYKH-UHFFFAOYSA-N
XLogP1.59
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.59
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethanol?
The IUPAC name of 2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethanol (CID 62358308) is 2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethanol.
What is the SMILES notation for 2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethanol?
The canonical SMILES for 2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethanol is O=[N+]([O-])c1cnccc1N1CCCC(CCO)C1.
What is the InChIKey of 2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethanol?
The InChIKey is KAJRVUXHNCJYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c16-7-4-10-2-1-6-14(9-10)11-3-5-13-8-12(11)15(17)18/h3,5,8,10,16H,1-2,4,6-7,9H2.
What are the key properties of 2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethanol?
2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethanol has a molecular weight of 251.29 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethanol is sourced from PubChem (CID 62358308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).