1-(7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl)piperidine

C18H22N2O3 — CID 615467

IUPAC1-(7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl)piperidine
SMILESO=[N+]([O-])c1ccc2c(c1)C=C1CCCCC1(N1CCCCC1)O2
InChIInChI=1S/C18H22N2O3/c21-20(22)16-7-8-17-14(13-16)12-15-6-2-3-9-18(15,23-17)19-10-4-1-5-11-19/h7-8,12-13H,1-6,9-11H2
InChIKeyYNVCWGSXSPXVJS-UHFFFAOYSA-N
MW314.38 g/mol
LogP4.13
Rot. Bonds2

About 1-(7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl)piperidine

1-(7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl)piperidine (PubChem CID 615467) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 1-(7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl)piperidine.

Molecular Properties

Compound Name1-(7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl)piperidine
PubChem CID615467
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name1-(7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl)piperidine
SMILESO=[N+]([O-])c1ccc2c(c1)C=C1CCCCC1(N1CCCCC1)O2
InChIInChI=1S/C18H22N2O3/c21-20(22)16-7-8-17-14(13-16)12-15-6-2-3-9-18(15,23-17)19-10-4-1-5-11-19/h7-8,12-13H,1-6,9-11H2
InChIKeyYNVCWGSXSPXVJS-UHFFFAOYSA-N
XLogP4.13
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl)piperidine?
The IUPAC name of 1-(7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl)piperidine (CID 615467) is 1-(7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl)piperidine.
What is the SMILES notation for 1-(7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl)piperidine?
The canonical SMILES for 1-(7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl)piperidine is O=[N+]([O-])c1ccc2c(c1)C=C1CCCCC1(N1CCCCC1)O2.
What is the InChIKey of 1-(7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl)piperidine?
The InChIKey is YNVCWGSXSPXVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c21-20(22)16-7-8-17-14(13-16)12-15-6-2-3-9-18(15,23-17)19-10-4-1-5-11-19/h7-8,12-13H,1-6,9-11H2.
What are the key properties of 1-(7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl)piperidine?
1-(7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl)piperidine has a molecular weight of 314.38 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl)piperidine is sourced from PubChem (CID 615467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).