1-[[1-(4-nitrophenyl)tetrazol-5-yl]methyl]piperidine

C13H16N6O2 — CID 3165819

IUPAC1-[[1-(4-nitrophenyl)tetrazol-5-yl]methyl]piperidine
SMILESO=[N+]([O-])c1ccc(-n2nnnc2CN2CCCCC2)cc1
InChIInChI=1S/C13H16N6O2/c20-19(21)12-6-4-11(5-7-12)18-13(14-15-16-18)10-17-8-2-1-3-9-17/h4-7H,1-3,8-10H2
InChIKeyDBECUWKZQRWHIJ-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.56
Rot. Bonds4

About 1-[[1-(4-nitrophenyl)tetrazol-5-yl]methyl]piperidine

1-[[1-(4-nitrophenyl)tetrazol-5-yl]methyl]piperidine (PubChem CID 3165819) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-[[1-(4-nitrophenyl)tetrazol-5-yl]methyl]piperidine.

Molecular Properties

Compound Name1-[[1-(4-nitrophenyl)tetrazol-5-yl]methyl]piperidine
PubChem CID3165819
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name1-[[1-(4-nitrophenyl)tetrazol-5-yl]methyl]piperidine
SMILESO=[N+]([O-])c1ccc(-n2nnnc2CN2CCCCC2)cc1
InChIInChI=1S/C13H16N6O2/c20-19(21)12-6-4-11(5-7-12)18-13(14-15-16-18)10-17-8-2-1-3-9-17/h4-7H,1-3,8-10H2
InChIKeyDBECUWKZQRWHIJ-UHFFFAOYSA-N
XLogP1.56
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-nitrophenyl)tetrazol-5-yl]methyl]piperidine?
The IUPAC name of 1-[[1-(4-nitrophenyl)tetrazol-5-yl]methyl]piperidine (CID 3165819) is 1-[[1-(4-nitrophenyl)tetrazol-5-yl]methyl]piperidine.
What is the SMILES notation for 1-[[1-(4-nitrophenyl)tetrazol-5-yl]methyl]piperidine?
The canonical SMILES for 1-[[1-(4-nitrophenyl)tetrazol-5-yl]methyl]piperidine is O=[N+]([O-])c1ccc(-n2nnnc2CN2CCCCC2)cc1.
What is the InChIKey of 1-[[1-(4-nitrophenyl)tetrazol-5-yl]methyl]piperidine?
The InChIKey is DBECUWKZQRWHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2/c20-19(21)12-6-4-11(5-7-12)18-13(14-15-16-18)10-17-8-2-1-3-9-17/h4-7H,1-3,8-10H2.
What are the key properties of 1-[[1-(4-nitrophenyl)tetrazol-5-yl]methyl]piperidine?
1-[[1-(4-nitrophenyl)tetrazol-5-yl]methyl]piperidine has a molecular weight of 288.31 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-nitrophenyl)tetrazol-5-yl]methyl]piperidine is sourced from PubChem (CID 3165819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).