1-(13-nitro-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)piperidine

C20H22N2O2 — CID 45277286

IUPAC1-(13-nitro-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)piperidine
SMILESO=[N+]([O-])c1ccc2c(c1)CCCc1cc(N3CCCCC3)ccc1-2
InChIInChI=1S/C20H22N2O2/c23-22(24)18-8-10-20-16(14-18)6-4-5-15-13-17(7-9-19(15)20)21-11-2-1-3-12-21/h7-10,13-14H,1-6,11-12H2
InChIKeyXPEXEJVCPSHRRL-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.74
Rot. Bonds2

About 1-(13-nitro-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)piperidine

1-(13-nitro-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)piperidine (PubChem CID 45277286) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-(13-nitro-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)piperidine.

Molecular Properties

Compound Name1-(13-nitro-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)piperidine
PubChem CID45277286
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name1-(13-nitro-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)piperidine
SMILESO=[N+]([O-])c1ccc2c(c1)CCCc1cc(N3CCCCC3)ccc1-2
InChIInChI=1S/C20H22N2O2/c23-22(24)18-8-10-20-16(14-18)6-4-5-15-13-17(7-9-19(15)20)21-11-2-1-3-12-21/h7-10,13-14H,1-6,11-12H2
InChIKeyXPEXEJVCPSHRRL-UHFFFAOYSA-N
XLogP4.74
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(13-nitro-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)piperidine?
The IUPAC name of 1-(13-nitro-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)piperidine (CID 45277286) is 1-(13-nitro-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)piperidine.
What is the SMILES notation for 1-(13-nitro-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)piperidine?
The canonical SMILES for 1-(13-nitro-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)piperidine is O=[N+]([O-])c1ccc2c(c1)CCCc1cc(N3CCCCC3)ccc1-2.
What is the InChIKey of 1-(13-nitro-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)piperidine?
The InChIKey is XPEXEJVCPSHRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c23-22(24)18-8-10-20-16(14-18)6-4-5-15-13-17(7-9-19(15)20)21-11-2-1-3-12-21/h7-10,13-14H,1-6,11-12H2.
What are the key properties of 1-(13-nitro-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)piperidine?
1-(13-nitro-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)piperidine has a molecular weight of 322.41 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(13-nitro-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)piperidine is sourced from PubChem (CID 45277286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).