2-(nitromethyl)-1,4,7,10,13,16-hexaoxacyclooctadecane

C13H25NO8 — CID 88750115

IUPAC2-(nitromethyl)-1,4,7,10,13,16-hexaoxacyclooctadecane
SMILESO=[N+]([O-])CC1COCCOCCOCCOCCOCCO1
InChIInChI=1S/C13H25NO8/c15-14(16)11-13-12-21-8-7-19-4-3-17-1-2-18-5-6-20-9-10-22-13/h13H,1-12H2
InChIKeyPXYRCVQUMXDVKT-UHFFFAOYSA-N
MW323.34 g/mol
LogP-0.26
Rot. Bonds2

About 2-(nitromethyl)-1,4,7,10,13,16-hexaoxacyclooctadecane

2-(nitromethyl)-1,4,7,10,13,16-hexaoxacyclooctadecane (PubChem CID 88750115) has the molecular formula C13H25NO8 and a molecular weight of 323.34 g/mol. Its IUPAC name is 2-(nitromethyl)-1,4,7,10,13,16-hexaoxacyclooctadecane.

Molecular Properties

Compound Name2-(nitromethyl)-1,4,7,10,13,16-hexaoxacyclooctadecane
PubChem CID88750115
Molecular FormulaC13H25NO8
Molecular Weight323.34 g/mol
Exact Mass323.16
IUPAC Name2-(nitromethyl)-1,4,7,10,13,16-hexaoxacyclooctadecane
SMILESO=[N+]([O-])CC1COCCOCCOCCOCCOCCO1
InChIInChI=1S/C13H25NO8/c15-14(16)11-13-12-21-8-7-19-4-3-17-1-2-18-5-6-20-9-10-22-13/h13H,1-12H2
InChIKeyPXYRCVQUMXDVKT-UHFFFAOYSA-N
XLogP-0.26
TPSA98.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
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-Nitro-2-[2-[2-(2-nitroethoxy)ethoxy]ethoxy]ethane
CID 10901111
2-(Nitromethyl)-1,4-dioxane
CID 57008772
1,2-Dimethoxy-3-nitropropane
CID 88190431
2-(Nitrosomethyl)-1,4,7,10-tetraoxacyclododecane
CID 88416046
1-[2-[2-[2-(2-Nitroethoxy)ethoxy]ethoxy]ethoxy]propane
CID 175696589
1-[2-[2-[2-[2-(2-Nitroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propane
CID 175696590
2,3-Diethoxy-1,4-dinitrobutane
CID 71394407

Frequently Asked Questions

What is the IUPAC name of 2-(nitromethyl)-1,4,7,10,13,16-hexaoxacyclooctadecane?
The IUPAC name of 2-(nitromethyl)-1,4,7,10,13,16-hexaoxacyclooctadecane (CID 88750115) is 2-(nitromethyl)-1,4,7,10,13,16-hexaoxacyclooctadecane.
What is the SMILES notation for 2-(nitromethyl)-1,4,7,10,13,16-hexaoxacyclooctadecane?
The canonical SMILES for 2-(nitromethyl)-1,4,7,10,13,16-hexaoxacyclooctadecane is O=[N+]([O-])CC1COCCOCCOCCOCCOCCO1.
What is the InChIKey of 2-(nitromethyl)-1,4,7,10,13,16-hexaoxacyclooctadecane?
The InChIKey is PXYRCVQUMXDVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO8/c15-14(16)11-13-12-21-8-7-19-4-3-17-1-2-18-5-6-20-9-10-22-13/h13H,1-12H2.
What are the key properties of 2-(nitromethyl)-1,4,7,10,13,16-hexaoxacyclooctadecane?
2-(nitromethyl)-1,4,7,10,13,16-hexaoxacyclooctadecane has a molecular weight of 323.34 g/mol, XLogP of -0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(nitromethyl)-1,4,7,10,13,16-hexaoxacyclooctadecane is sourced from PubChem (CID 88750115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).