3-[(7-nitro-1,3-benzodioxol-5-yl)methyl]piperidine

C13H16N2O4 — CID 116987864

IUPAC3-[(7-nitro-1,3-benzodioxol-5-yl)methyl]piperidine
SMILESO=[N+]([O-])c1cc(CC2CCCNC2)cc2c1OCO2
InChIInChI=1S/C13H16N2O4/c16-15(17)11-5-10(4-9-2-1-3-14-7-9)6-12-13(11)19-8-18-12/h5-6,9,14H,1-4,7-8H2
InChIKeyLHIOEIIQWLSYAC-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.87
Rot. Bonds3

About 3-[(7-nitro-1,3-benzodioxol-5-yl)methyl]piperidine

3-[(7-nitro-1,3-benzodioxol-5-yl)methyl]piperidine (PubChem CID 116987864) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[(7-nitro-1,3-benzodioxol-5-yl)methyl]piperidine.

Molecular Properties

Compound Name3-[(7-nitro-1,3-benzodioxol-5-yl)methyl]piperidine
PubChem CID116987864
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-[(7-nitro-1,3-benzodioxol-5-yl)methyl]piperidine
SMILESO=[N+]([O-])c1cc(CC2CCCNC2)cc2c1OCO2
InChIInChI=1S/C13H16N2O4/c16-15(17)11-5-10(4-9-2-1-3-14-7-9)6-12-13(11)19-8-18-12/h5-6,9,14H,1-4,7-8H2
InChIKeyLHIOEIIQWLSYAC-UHFFFAOYSA-N
XLogP1.87
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.87
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

3-[(7-fluoro-1,3-benzodioxol-5-yl)methyl]piperidine
CID 117346793
3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]piperidine
CID 84815889
6-(piperidin-3-ylmethyl)-1,3-benzodioxol-4-ol
CID 84797363
2-methoxy-6-nitro-4-(piperidin-3-ylmethyl)phenol
CID 116987625
3-[(6-bromo-7-methyl-1,3-benzodioxol-5-yl)methyl]piperidine
CID 117497278
1-(7-nitro-1,3-benzodioxol-5-yl)propan-2-one
CID 116987901
N-[(7-nitro-1,3-benzodioxol-5-yl)methyl]propan-2-amine
CID 116987853
3-[(4-nitrophenyl)methyl]-azacyclotridecane
CID 57083773
3-[[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]methyl]piperidine
CID 117417365
3-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidine
CID 84796209
(3R)-N-(6-nitro-1,3-benzodioxol-5-yl)piperidine-3-carboxamide
CID 81119591
2-fluoro-4-nitro-6-(piperidin-3-ylmethyl)phenol
CID 117388704

Frequently Asked Questions

What is the IUPAC name of 3-[(7-nitro-1,3-benzodioxol-5-yl)methyl]piperidine?
The IUPAC name of 3-[(7-nitro-1,3-benzodioxol-5-yl)methyl]piperidine (CID 116987864) is 3-[(7-nitro-1,3-benzodioxol-5-yl)methyl]piperidine.
What is the SMILES notation for 3-[(7-nitro-1,3-benzodioxol-5-yl)methyl]piperidine?
The canonical SMILES for 3-[(7-nitro-1,3-benzodioxol-5-yl)methyl]piperidine is O=[N+]([O-])c1cc(CC2CCCNC2)cc2c1OCO2.
What is the InChIKey of 3-[(7-nitro-1,3-benzodioxol-5-yl)methyl]piperidine?
The InChIKey is LHIOEIIQWLSYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-15(17)11-5-10(4-9-2-1-3-14-7-9)6-12-13(11)19-8-18-12/h5-6,9,14H,1-4,7-8H2.
What are the key properties of 3-[(7-nitro-1,3-benzodioxol-5-yl)methyl]piperidine?
3-[(7-nitro-1,3-benzodioxol-5-yl)methyl]piperidine has a molecular weight of 264.28 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-nitro-1,3-benzodioxol-5-yl)methyl]piperidine is sourced from PubChem (CID 116987864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).