[1-(5-nitro-2-pyridinyl)piperidin-4-yl] propanoate

C13H17N3O4 — CID 91212834

IUPAC[1-(5-nitro-2-pyridinyl)piperidin-4-yl] propanoate
SMILESCCC(=O)OC1CCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C13H17N3O4/c1-2-13(17)20-11-5-7-15(8-6-11)12-4-3-10(9-14-12)16(18)19/h3-4,9,11H,2,5-8H2,1H3
InChIKeyASIVJGRSWOKALH-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.91
Rot. Bonds4

About [1-(5-nitro-2-pyridinyl)piperidin-4-yl] propanoate

[1-(5-nitro-2-pyridinyl)piperidin-4-yl] propanoate (PubChem CID 91212834) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is [1-(5-nitro-2-pyridinyl)piperidin-4-yl] propanoate.

Molecular Properties

Compound Name[1-(5-nitro-2-pyridinyl)piperidin-4-yl] propanoate
PubChem CID91212834
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name[1-(5-nitro-2-pyridinyl)piperidin-4-yl] propanoate
SMILESCCC(=O)OC1CCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C13H17N3O4/c1-2-13(17)20-11-5-7-15(8-6-11)12-4-3-10(9-14-12)16(18)19/h3-4,9,11H,2,5-8H2,1H3
InChIKeyASIVJGRSWOKALH-UHFFFAOYSA-N
XLogP1.91
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.91
H-Bond Donors ≤ 50
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

N-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxamide
CID 24567424
N,N-dimethyl-2-[1-(5-nitro-2-pyridinyl)piperidin-4-yl]ethanamine
CID 59598057
methyl (3R,4S)-3-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 125138651
1-ethyl-4-(5-nitro-2-pyridinyl)piperazine
CID 2848980
1-(5-nitro-2-pyridinyl)piperidine-4-carbaldehyde
CID 62663272
[1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanol
CID 62371884
N-(2-aminoethyl)-1-(5-nitro-2-pyridinyl)piperidine-4-carboxamide
CID 155385774
1-(5-nitro-2-pyridinyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 34060407
4-ethyl-1-(5-nitro-2-pyridinyl)piperidine-2-carboxylic acid
CID 114427543
trans-(1S,2S)-2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 7189106
ethyl 1-(5-nitro-2-pyridinyl)piperidine-2-carboxylate
CID 115539350
2-[4-(1,3-dioxol-2-yl)piperidin-1-yl]-5-nitropyridine
CID 171780126

Frequently Asked Questions

What is the IUPAC name of [1-(5-nitro-2-pyridinyl)piperidin-4-yl] propanoate?
The IUPAC name of [1-(5-nitro-2-pyridinyl)piperidin-4-yl] propanoate (CID 91212834) is [1-(5-nitro-2-pyridinyl)piperidin-4-yl] propanoate.
What is the SMILES notation for [1-(5-nitro-2-pyridinyl)piperidin-4-yl] propanoate?
The canonical SMILES for [1-(5-nitro-2-pyridinyl)piperidin-4-yl] propanoate is CCC(=O)OC1CCN(c2ccc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of [1-(5-nitro-2-pyridinyl)piperidin-4-yl] propanoate?
The InChIKey is ASIVJGRSWOKALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-2-13(17)20-11-5-7-15(8-6-11)12-4-3-10(9-14-12)16(18)19/h3-4,9,11H,2,5-8H2,1H3.
What are the key properties of [1-(5-nitro-2-pyridinyl)piperidin-4-yl] propanoate?
[1-(5-nitro-2-pyridinyl)piperidin-4-yl] propanoate has a molecular weight of 279.30 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-nitro-2-pyridinyl)piperidin-4-yl] propanoate is sourced from PubChem (CID 91212834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).