1-cyclohexylnaphthalene;2,4,6-trinitrophenol

C22H21N3O7 — CID 44721829

IUPAC1-cyclohexylnaphthalene;2,4,6-trinitrophenol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.c1ccc2c(C3CCCCC3)cccc2c1
InChIInChI=1S/C16H18.C6H3N3O7/c1-2-7-13(8-3-1)16-12-6-10-14-9-4-5-11-15(14)16;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-6,9-13H,1-3,7-8H2;1-2,10H
InChIKeyXVHUUHMXLNYKEG-UHFFFAOYSA-N
MW439.42 g/mol
LogP6.00
Rot. Bonds4

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

1-cyclohexylnaphthalene;2,4,6-trinitrophenol (PubChem CID 44721829) has the molecular formula C22H21N3O7 and a molecular weight of 439.42 g/mol. Its IUPAC name is 1-cyclohexylnaphthalene;2,4,6-trinitrophenol.

Molecular Properties

Compound Name1-cyclohexylnaphthalene;2,4,6-trinitrophenol
PubChem CID44721829
Molecular FormulaC22H21N3O7
Molecular Weight439.42 g/mol
Exact Mass439.14
IUPAC Name1-cyclohexylnaphthalene;2,4,6-trinitrophenol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.c1ccc2c(C3CCCCC3)cccc2c1
InChIInChI=1S/C16H18.C6H3N3O7/c1-2-7-13(8-3-1)16-12-6-10-14-9-4-5-11-15(14)16;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-6,9-13H,1-3,7-8H2;1-2,10H
InChIKeyXVHUUHMXLNYKEG-UHFFFAOYSA-N
XLogP6.00
TPSA149.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.42
LogP ≤ 56.00
H-Bond Donors ≤ 51
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-cyclohexylnaphthalene;2,4,6-trinitrophenol?
The IUPAC name of 1-cyclohexylnaphthalene;2,4,6-trinitrophenol (CID 44721829) is 1-cyclohexylnaphthalene;2,4,6-trinitrophenol.
What is the SMILES notation for 1-cyclohexylnaphthalene;2,4,6-trinitrophenol?
The canonical SMILES for 1-cyclohexylnaphthalene;2,4,6-trinitrophenol is O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.c1ccc2c(C3CCCCC3)cccc2c1.
What is the InChIKey of 1-cyclohexylnaphthalene;2,4,6-trinitrophenol?
The InChIKey is XVHUUHMXLNYKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18.C6H3N3O7/c1-2-7-13(8-3-1)16-12-6-10-14-9-4-5-11-15(14)16;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-6,9-13H,1-3,7-8H2;1-2,10H.
What are the key properties of 1-cyclohexylnaphthalene;2,4,6-trinitrophenol?
1-cyclohexylnaphthalene;2,4,6-trinitrophenol has a molecular weight of 439.42 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylnaphthalene;2,4,6-trinitrophenol is sourced from PubChem (CID 44721829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).