1,5-bis(4-nitrophenoxy)cyclooctane

C20H22N2O6 — CID 9437151

IUPAC1,5-bis(4-nitrophenoxy)cyclooctane
SMILESO=[N+]([O-])c1ccc(OC2CCCC(Oc3ccc([N+](=O)[O-])cc3)CCC2)cc1
InChIInChI=1S/C20H22N2O6/c23-21(24)15-7-11-19(12-8-15)27-17-3-1-4-18(6-2-5-17)28-20-13-9-16(10-14-20)22(25)26/h7-14,17-18H,1-6H2
InChIKeyJGJZFBLPPSXGTD-UHFFFAOYSA-N
MW386.40 g/mol
LogP5.05
Rot. Bonds6

About 1,5-bis(4-nitrophenoxy)cyclooctane

1,5-bis(4-nitrophenoxy)cyclooctane (PubChem CID 9437151) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is 1,5-bis(4-nitrophenoxy)cyclooctane.

Molecular Properties

Compound Name1,5-bis(4-nitrophenoxy)cyclooctane
PubChem CID9437151
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name1,5-bis(4-nitrophenoxy)cyclooctane
SMILESO=[N+]([O-])c1ccc(OC2CCCC(Oc3ccc([N+](=O)[O-])cc3)CCC2)cc1
InChIInChI=1S/C20H22N2O6/c23-21(24)15-7-11-19(12-8-15)27-17-3-1-4-18(6-2-5-17)28-20-13-9-16(10-14-20)22(25)26/h7-14,17-18H,1-6H2
InChIKeyJGJZFBLPPSXGTD-UHFFFAOYSA-N
XLogP5.05
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.40
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-cyclopentyloxy-4-nitrobenzene
CID 19616619
4-(4-nitrophenoxy)oxane
CID 118705229
4-(4-nitrophenoxy)piperidine;hydrochloride
CID 22591401
N,N-dimethyl-4-(4-nitrophenoxy)cyclohexan-1-amine
CID 176696770
1-cyclobutyl-4-(4-nitrophenoxy)piperidine;oxolane
CID 161101282
1-(2-chlorocyclohexyl)oxy-4-nitrobenzene
CID 70179817
(2R)-2-(4-nitrophenoxy)oxane
CID 101172898
(2S)-2-amino-1-[4-(4-nitrophenoxy)piperidin-1-yl]propan-1-one
CID 119334478
N-methyl-2-(4-nitrophenoxy)cyclohexan-1-amine
CID 102634472
4-[4-(4-nitrophenoxy)piperidin-1-yl]butanoic acid
CID 119139219
1-(ethylamino)-3-(4-nitrophenoxy)cyclohexane-1-carbonitrile
CID 79628804
3-(4-nitrophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79644592

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(4-nitrophenoxy)cyclooctane?
The IUPAC name of 1,5-bis(4-nitrophenoxy)cyclooctane (CID 9437151) is 1,5-bis(4-nitrophenoxy)cyclooctane.
What is the SMILES notation for 1,5-bis(4-nitrophenoxy)cyclooctane?
The canonical SMILES for 1,5-bis(4-nitrophenoxy)cyclooctane is O=[N+]([O-])c1ccc(OC2CCCC(Oc3ccc([N+](=O)[O-])cc3)CCC2)cc1.
What is the InChIKey of 1,5-bis(4-nitrophenoxy)cyclooctane?
The InChIKey is JGJZFBLPPSXGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c23-21(24)15-7-11-19(12-8-15)27-17-3-1-4-18(6-2-5-17)28-20-13-9-16(10-14-20)22(25)26/h7-14,17-18H,1-6H2.
What are the key properties of 1,5-bis(4-nitrophenoxy)cyclooctane?
1,5-bis(4-nitrophenoxy)cyclooctane has a molecular weight of 386.40 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(4-nitrophenoxy)cyclooctane is sourced from PubChem (CID 9437151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).