[5-hydroxy-5-(nitromethyl)nonan-2-yl] nitrate

C10H20N2O6 — CID 177458309

IUPAC[5-hydroxy-5-(nitromethyl)nonan-2-yl] nitrate
SMILESCCCCC(O)(CCC(C)O[N+](=O)[O-])C[N+](=O)[O-]
InChIInChI=1S/C10H20N2O6/c1-3-4-6-10(13,8-11(14)15)7-5-9(2)18-12(16)17/h9,13H,3-8H2,1-2H3
InChIKeySOFWHXBOKPMJOR-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.56
Rot. Bonds10

About [5-hydroxy-5-(nitromethyl)nonan-2-yl] nitrate

[5-hydroxy-5-(nitromethyl)nonan-2-yl] nitrate (PubChem CID 177458309) has the molecular formula C10H20N2O6 and a molecular weight of 264.28 g/mol. Its IUPAC name is [5-hydroxy-5-(nitromethyl)nonan-2-yl] nitrate.

Molecular Properties

Compound Name[5-hydroxy-5-(nitromethyl)nonan-2-yl] nitrate
PubChem CID177458309
Molecular FormulaC10H20N2O6
Molecular Weight264.28 g/mol
Exact Mass264.13
IUPAC Name[5-hydroxy-5-(nitromethyl)nonan-2-yl] nitrate
SMILESCCCCC(O)(CCC(C)O[N+](=O)[O-])C[N+](=O)[O-]
InChIInChI=1S/C10H20N2O6/c1-3-4-6-10(13,8-11(14)15)7-5-9(2)18-12(16)17/h9,13H,3-8H2,1-2H3
InChIKeySOFWHXBOKPMJOR-UHFFFAOYSA-N
XLogP1.56
TPSA115.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.56
H-Bond Donors ≤ 51
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

4-hydroxybutan-2-yl nitrate
CID 122699892
5-methylheptan-2-yl nitrate
CID 139910400
5-methoxyhexan-2-yl nitrate
CID 20669423
undecan-6-yl nitrate
CID 91750842
bis[(2-methyl-1-nitrohexan-2-yl)oxy]-oxoazanium
CID 88847168
[(2R,4R)-4-nitrooxypentan-2-yl] nitrate;hydrate
CID 165359880
(3R)-2-nitroheptan-3-ol
CID 57225952
di(heptan-2-yloxy)-oxoazanium
CID 57155289
(2R)-1,1,1-trifluoro-2-(nitromethyl)pentan-2-ol
CID 134944064
2-(1-nitroethyl)hexanoic acid
CID 88804455
(2-chloro-7-nitrooxyoctan-2-yl) hydrogen carbonate
CID 87571563
di(octan-2-yloxy)-oxoazanium
CID 57229346

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-5-(nitromethyl)nonan-2-yl] nitrate?
The IUPAC name of [5-hydroxy-5-(nitromethyl)nonan-2-yl] nitrate (CID 177458309) is [5-hydroxy-5-(nitromethyl)nonan-2-yl] nitrate.
What is the SMILES notation for [5-hydroxy-5-(nitromethyl)nonan-2-yl] nitrate?
The canonical SMILES for [5-hydroxy-5-(nitromethyl)nonan-2-yl] nitrate is CCCCC(O)(CCC(C)O[N+](=O)[O-])C[N+](=O)[O-].
What is the InChIKey of [5-hydroxy-5-(nitromethyl)nonan-2-yl] nitrate?
The InChIKey is SOFWHXBOKPMJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O6/c1-3-4-6-10(13,8-11(14)15)7-5-9(2)18-12(16)17/h9,13H,3-8H2,1-2H3.
What are the key properties of [5-hydroxy-5-(nitromethyl)nonan-2-yl] nitrate?
[5-hydroxy-5-(nitromethyl)nonan-2-yl] nitrate has a molecular weight of 264.28 g/mol, XLogP of 1.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-5-(nitromethyl)nonan-2-yl] nitrate is sourced from PubChem (CID 177458309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).