2-[1-(3,5-dinitro-2-pyridinyl)piperidin-2-yl]ethanol

C12H16N4O5 — CID 21082847

IUPAC2-[1-(3,5-dinitro-2-pyridinyl)piperidin-2-yl]ethanol
SMILESO=[N+]([O-])c1cnc(N2CCCCC2CCO)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N4O5/c17-6-4-9-3-1-2-5-14(9)12-11(16(20)21)7-10(8-13-12)15(18)19/h7-9,17H,1-6H2
InChIKeyRCLZVDCBSWBKQA-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.64
Rot. Bonds5

About 2-[1-(3,5-dinitro-2-pyridinyl)piperidin-2-yl]ethanol

2-[1-(3,5-dinitro-2-pyridinyl)piperidin-2-yl]ethanol (PubChem CID 21082847) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-[1-(3,5-dinitro-2-pyridinyl)piperidin-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-(3,5-dinitro-2-pyridinyl)piperidin-2-yl]ethanol
PubChem CID21082847
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name2-[1-(3,5-dinitro-2-pyridinyl)piperidin-2-yl]ethanol
SMILESO=[N+]([O-])c1cnc(N2CCCCC2CCO)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N4O5/c17-6-4-9-3-1-2-5-14(9)12-11(16(20)21)7-10(8-13-12)15(18)19/h7-9,17H,1-6H2
InChIKeyRCLZVDCBSWBKQA-UHFFFAOYSA-N
XLogP1.64
TPSA122.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3,5-dinitro-2-pyridinyl)piperidin-2-yl]ethanol?
The IUPAC name of 2-[1-(3,5-dinitro-2-pyridinyl)piperidin-2-yl]ethanol (CID 21082847) is 2-[1-(3,5-dinitro-2-pyridinyl)piperidin-2-yl]ethanol.
What is the SMILES notation for 2-[1-(3,5-dinitro-2-pyridinyl)piperidin-2-yl]ethanol?
The canonical SMILES for 2-[1-(3,5-dinitro-2-pyridinyl)piperidin-2-yl]ethanol is O=[N+]([O-])c1cnc(N2CCCCC2CCO)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[1-(3,5-dinitro-2-pyridinyl)piperidin-2-yl]ethanol?
The InChIKey is RCLZVDCBSWBKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O5/c17-6-4-9-3-1-2-5-14(9)12-11(16(20)21)7-10(8-13-12)15(18)19/h7-9,17H,1-6H2.
What are the key properties of 2-[1-(3,5-dinitro-2-pyridinyl)piperidin-2-yl]ethanol?
2-[1-(3,5-dinitro-2-pyridinyl)piperidin-2-yl]ethanol has a molecular weight of 296.28 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dinitro-2-pyridinyl)piperidin-2-yl]ethanol is sourced from PubChem (CID 21082847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).