2-(5-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine

C13H16N2O4 — CID 116987778

IUPAC2-(5-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine
SMILESO=[N+]([O-])c1cc(C2CCCCN2)cc2c1OCCO2
InChIInChI=1S/C13H16N2O4/c16-15(17)11-7-9(10-3-1-2-4-14-10)8-12-13(11)19-6-5-18-12/h7-8,10,14H,1-6H2
InChIKeyFDCLWQOAZYVTMZ-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.18
Rot. Bonds2

About 2-(5-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine

2-(5-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine (PubChem CID 116987778) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-(5-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine.

Molecular Properties

Compound Name2-(5-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine
PubChem CID116987778
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-(5-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine
SMILESO=[N+]([O-])c1cc(C2CCCCN2)cc2c1OCCO2
InChIInChI=1S/C13H16N2O4/c16-15(17)11-7-9(10-3-1-2-4-14-10)8-12-13(11)19-6-5-18-12/h7-8,10,14H,1-6H2
InChIKeyFDCLWQOAZYVTMZ-UHFFFAOYSA-N
XLogP2.18
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.18
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

2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine
CID 117319502
3-nitro-5-piperidin-2-ylpyridin-2-amine
CID 142970539
2-(2,3-dihydro-1,4-benzodioxin-6-yl)azepane
CID 5210314
3-nitro-5-[(2R)-pyrrolidin-2-yl]benzene-1,2-diol;hydrochloride
CID 171195837
(2R)-2-(4-methyl-3-nitrophenyl)pyrrolidine
CID 66518975
2-nitro-4-[(2R)-pyrrolidin-2-yl]aniline
CID 66518857
(2S)-2-(4-bromo-3-nitrophenyl)pyrrolidine;hydrochloride
CID 171196352
(2R)-2-(4-chloro-3-nitrophenyl)pyrrolidine;hydrochloride
CID 171195947
2-(3-methoxy-4-nitrophenyl)azepane
CID 113452612
7-fluoro-5-piperidin-2-yl-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117385570
(2S)-2-(5-nitrofuran-2-yl)pyrrolidine
CID 55277581
2-(6-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine
CID 117423106

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine?
The IUPAC name of 2-(5-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine (CID 116987778) is 2-(5-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine.
What is the SMILES notation for 2-(5-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine?
The canonical SMILES for 2-(5-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine is O=[N+]([O-])c1cc(C2CCCCN2)cc2c1OCCO2.
What is the InChIKey of 2-(5-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine?
The InChIKey is FDCLWQOAZYVTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-15(17)11-7-9(10-3-1-2-4-14-10)8-12-13(11)19-6-5-18-12/h7-8,10,14H,1-6H2.
What are the key properties of 2-(5-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine?
2-(5-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine has a molecular weight of 264.28 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine is sourced from PubChem (CID 116987778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).