2-[4-(1,3-dioxol-2-yl)piperidin-1-yl]-5-nitropyridine

C13H15N3O4 — CID 171780126

IUPAC2-[4-(1,3-dioxol-2-yl)piperidin-1-yl]-5-nitropyridine
SMILESO=[N+]([O-])c1ccc(N2CCC(C3OC=CO3)CC2)nc1
InChIInChI=1S/C13H15N3O4/c17-16(18)11-1-2-12(14-9-11)15-5-3-10(4-6-15)13-19-7-8-20-13/h1-2,7-10,13H,3-6H2
InChIKeyTVMLLGRVRKCMCU-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.05
Rot. Bonds3

About 2-[4-(1,3-dioxol-2-yl)piperidin-1-yl]-5-nitropyridine

2-[4-(1,3-dioxol-2-yl)piperidin-1-yl]-5-nitropyridine (PubChem CID 171780126) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[4-(1,3-dioxol-2-yl)piperidin-1-yl]-5-nitropyridine.

Molecular Properties

Compound Name2-[4-(1,3-dioxol-2-yl)piperidin-1-yl]-5-nitropyridine
PubChem CID171780126
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-[4-(1,3-dioxol-2-yl)piperidin-1-yl]-5-nitropyridine
SMILESO=[N+]([O-])c1ccc(N2CCC(C3OC=CO3)CC2)nc1
InChIInChI=1S/C13H15N3O4/c17-16(18)11-1-2-12(14-9-11)15-5-3-10(4-6-15)13-19-7-8-20-13/h1-2,7-10,13H,3-6H2
InChIKeyTVMLLGRVRKCMCU-UHFFFAOYSA-N
XLogP2.05
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.05
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

1-(5-nitro-2-pyridinyl)piperidine-4-carbaldehyde
CID 62663272
3-(5-nitro-2-pyridinyl)-3-azabicyclo[3.2.0]heptane
CID 66907896
N-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxamide
CID 24567424
[1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanol
CID 62371884
N,N-dimethyl-2-[1-(5-nitro-2-pyridinyl)piperidin-4-yl]ethanamine
CID 59598057
4,4-dimethyl-1-(5-nitro-2-pyridinyl)azepane
CID 133323311
1-ethyl-4-(5-nitro-2-pyridinyl)piperazine
CID 2848980
6-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 133271157
trans-(1S,2S)-2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 7189106
[1-(5-nitro-2-pyridinyl)piperidin-4-yl] propanoate
CID 91212834
1-[1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]piperidin-4-amine
CID 80553412
N-(2-aminoethyl)-1-(5-nitro-2-pyridinyl)piperidine-4-carboxamide
CID 155385774

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dioxol-2-yl)piperidin-1-yl]-5-nitropyridine?
The IUPAC name of 2-[4-(1,3-dioxol-2-yl)piperidin-1-yl]-5-nitropyridine (CID 171780126) is 2-[4-(1,3-dioxol-2-yl)piperidin-1-yl]-5-nitropyridine.
What is the SMILES notation for 2-[4-(1,3-dioxol-2-yl)piperidin-1-yl]-5-nitropyridine?
The canonical SMILES for 2-[4-(1,3-dioxol-2-yl)piperidin-1-yl]-5-nitropyridine is O=[N+]([O-])c1ccc(N2CCC(C3OC=CO3)CC2)nc1.
What is the InChIKey of 2-[4-(1,3-dioxol-2-yl)piperidin-1-yl]-5-nitropyridine?
The InChIKey is TVMLLGRVRKCMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c17-16(18)11-1-2-12(14-9-11)15-5-3-10(4-6-15)13-19-7-8-20-13/h1-2,7-10,13H,3-6H2.
What are the key properties of 2-[4-(1,3-dioxol-2-yl)piperidin-1-yl]-5-nitropyridine?
2-[4-(1,3-dioxol-2-yl)piperidin-1-yl]-5-nitropyridine has a molecular weight of 277.28 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dioxol-2-yl)piperidin-1-yl]-5-nitropyridine is sourced from PubChem (CID 171780126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).