1-cyclohexylpiperidine;2,4,6-trinitrophenol

C17H24N4O7 — CID 72942902

IUPAC1-cyclohexylpiperidine;2,4,6-trinitrophenol
SMILESC1CCC(N2CCCCC2)CC1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H21N.C6H3N3O7/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h11H,1-10H2;1-2,10H
InChIKeyRWHBFQRWUAXBMR-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.92
Rot. Bonds4

About 1-cyclohexylpiperidine;2,4,6-trinitrophenol

1-cyclohexylpiperidine;2,4,6-trinitrophenol (PubChem CID 72942902) has the molecular formula C17H24N4O7 and a molecular weight of 396.40 g/mol. Its IUPAC name is 1-cyclohexylpiperidine;2,4,6-trinitrophenol.

Molecular Properties

Compound Name1-cyclohexylpiperidine;2,4,6-trinitrophenol
PubChem CID72942902
Molecular FormulaC17H24N4O7
Molecular Weight396.40 g/mol
Exact Mass396.16
IUPAC Name1-cyclohexylpiperidine;2,4,6-trinitrophenol
SMILESC1CCC(N2CCCCC2)CC1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H21N.C6H3N3O7/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h11H,1-10H2;1-2,10H
InChIKeyRWHBFQRWUAXBMR-UHFFFAOYSA-N
XLogP3.92
TPSA152.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1,8-diazabicyclo[6.4.3]pentadecane;2,4,6-trinitrophenol
CID 71337810
(1R,4R)-8-azatricyclo[6.3.1.04,12]dodecane;2,4,6-trinitrophenol
CID 71299516
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;2,4,6-trinitrophenol
CID 175328132
CID 87277719
CID 87277719
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
1-cyclohexylnaphthalene;2,4,6-trinitrophenol
CID 44721829

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylpiperidine;2,4,6-trinitrophenol?
The IUPAC name of 1-cyclohexylpiperidine;2,4,6-trinitrophenol (CID 72942902) is 1-cyclohexylpiperidine;2,4,6-trinitrophenol.
What is the SMILES notation for 1-cyclohexylpiperidine;2,4,6-trinitrophenol?
The canonical SMILES for 1-cyclohexylpiperidine;2,4,6-trinitrophenol is C1CCC(N2CCCCC2)CC1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-cyclohexylpiperidine;2,4,6-trinitrophenol?
The InChIKey is RWHBFQRWUAXBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N.C6H3N3O7/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h11H,1-10H2;1-2,10H.
What are the key properties of 1-cyclohexylpiperidine;2,4,6-trinitrophenol?
1-cyclohexylpiperidine;2,4,6-trinitrophenol has a molecular weight of 396.40 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylpiperidine;2,4,6-trinitrophenol is sourced from PubChem (CID 72942902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).