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

C12H17N3O3 — CID 113234220

IUPAC1-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]ethanol
SMILESCC(O)C1CCN(c2ccncc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H17N3O3/c1-9(16)10-3-6-14(7-4-10)11-2-5-13-8-12(11)15(17)18/h2,5,8-10,16H,3-4,6-7H2,1H3
InChIKeyXRCLNFADVJRAMX-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.59
Rot. Bonds3

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

1-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]ethanol (PubChem CID 113234220) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]ethanol.

Molecular Properties

Compound Name1-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]ethanol
PubChem CID113234220
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]ethanol
SMILESCC(O)C1CCN(c2ccncc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H17N3O3/c1-9(16)10-3-6-14(7-4-10)11-2-5-13-8-12(11)15(17)18/h2,5,8-10,16H,3-4,6-7H2,1H3
InChIKeyXRCLNFADVJRAMX-UHFFFAOYSA-N
XLogP1.59
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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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Related Compounds

1-[1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]piperidin-4-yl]ethanol
CID 106836482
4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid
CID 106836203
N-methyl-1-(3-nitro-4-pyridinyl)pyrrolidin-3-amine
CID 115300967
3-[4-(1-hydroxyethyl)piperidin-1-yl]pyridine-4-carbonitrile
CID 103888677
1-(3-nitro-4-pyridinyl)piperidin-4-one
CID 28889589
2-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]oxyacetic acid
CID 63904871
6-[4-(1-hydroxyethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 106836186
2-amino-1-[4-(3-nitro-4-pyridinyl)piperazin-1-yl]butan-1-one
CID 61260155
3-(3-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314559
2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethanol
CID 62358308
1-[1-(2-methyl-5-nitrophenyl)piperidin-4-yl]ethanol
CID 106837285
1-(3-nitro-4-pyridinyl)pyrrolidine-2-carboxylic acid
CID 43114072

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]ethanol?
The IUPAC name of 1-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]ethanol (CID 113234220) is 1-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]ethanol.
What is the SMILES notation for 1-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]ethanol?
The canonical SMILES for 1-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]ethanol is CC(O)C1CCN(c2ccncc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]ethanol?
The InChIKey is XRCLNFADVJRAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-9(16)10-3-6-14(7-4-10)11-2-5-13-8-12(11)15(17)18/h2,5,8-10,16H,3-4,6-7H2,1H3.
What are the key properties of 1-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]ethanol?
1-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]ethanol has a molecular weight of 251.29 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]ethanol is sourced from PubChem (CID 113234220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).