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

C12H15N3O5 — CID 63904871

IUPAC2-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(c2ccncc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H15N3O5/c16-12(17)8-20-9-2-5-14(6-3-9)10-1-4-13-7-11(10)15(18)19/h1,4,7,9H,2-3,5-6,8H2,(H,16,17)
InChIKeyYYUPKYDXRUPOJY-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.06
Rot. Bonds5

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

2-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]oxyacetic acid (PubChem CID 63904871) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]oxyacetic acid
PubChem CID63904871
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name2-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(c2ccncc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H15N3O5/c16-12(17)8-20-9-2-5-14(6-3-9)10-1-4-13-7-11(10)15(18)19/h1,4,7,9H,2-3,5-6,8H2,(H,16,17)
InChIKeyYYUPKYDXRUPOJY-UHFFFAOYSA-N
XLogP1.06
TPSA105.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.06
H-Bond Donors ≤ 51
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

2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxyacetic acid
CID 66066627
1-(3-nitro-4-pyridinyl)pyrrolidine-2-carboxylic acid
CID 43114072
1-(3-nitro-4-pyridinyl)piperidine-2-carboxylic acid
CID 43114074
1-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]ethanol
CID 113234220
2-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]oxyacetic acid
CID 63903538
1-(3-nitro-4-pyridinyl)piperidin-4-one
CID 28889589
2-cyclopentyloxy-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 47048115
N-methyl-1-(3-nitro-4-pyridinyl)pyrrolidin-3-amine
CID 115300967
2-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 63905463
[1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 69046948
2-[4-(3-nitro-4-pyridinyl)thiomorpholin-3-yl]acetic acid
CID 66444709
3-(3-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314559

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]oxyacetic acid (CID 63904871) is 2-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]oxyacetic acid is O=C(O)COC1CCN(c2ccncc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]oxyacetic acid?
The InChIKey is YYUPKYDXRUPOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c16-12(17)8-20-9-2-5-14(6-3-9)10-1-4-13-7-11(10)15(18)19/h1,4,7,9H,2-3,5-6,8H2,(H,16,17).
What are the key properties of 2-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]oxyacetic acid?
2-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]oxyacetic acid has a molecular weight of 281.27 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 63904871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).