pentylperoxy nitrate

C5H11NO5 — CID 175207218

IUPACpentylperoxy nitrate
SMILESCCCCCOOO[N+](=O)[O-]
InChIInChI=1S/C5H11NO5/c1-2-3-4-5-9-11-10-6(7)8/h2-5H2,1H3
InChIKeyOXJBQUMKEWATGG-UHFFFAOYSA-N
MW165.14 g/mol
LogP1.25
Rot. Bonds7

About pentylperoxy nitrate

pentylperoxy nitrate (PubChem CID 175207218) has the molecular formula C5H11NO5 and a molecular weight of 165.14 g/mol. Its IUPAC name is pentylperoxy nitrate.

Molecular Properties

Compound Namepentylperoxy nitrate
PubChem CID175207218
Molecular FormulaC5H11NO5
Molecular Weight165.14 g/mol
Exact Mass165.06
IUPAC Namepentylperoxy nitrate
SMILESCCCCCOOO[N+](=O)[O-]
InChIInChI=1S/C5H11NO5/c1-2-3-4-5-9-11-10-6(7)8/h2-5H2,1H3
InChIKeyOXJBQUMKEWATGG-UHFFFAOYSA-N
XLogP1.25
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.14
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

phosphane;tetradecyl nitrate
CID 174825024
1-butylperoxyperoxynonane
CID 90169675
1-butoxyperoxynonane
CID 90110144
1-propoxyperoxyundecane
CID 90109462
1-propylperoxyperoxydodecane
CID 90108856
1-octylperoxynonane
CID 151564626
1-pentylperoxypentane;sulfane
CID 174916685
octoxyperoxy hydrogen carbonate
CID 23448449
dodecylperoxy dihydrogen phosphate
CID 54416216
1-(trioxidanylperoxyperoxy)hexadecane
CID 141273447
decylperoxyperoxy hydrogen carbonate
CID 22639367
octadecoxyperoxyperoxyperoxy hydrogen carbonate
CID 162505521

Frequently Asked Questions

What is the IUPAC name of pentylperoxy nitrate?
The IUPAC name of pentylperoxy nitrate (CID 175207218) is pentylperoxy nitrate.
What is the SMILES notation for pentylperoxy nitrate?
The canonical SMILES for pentylperoxy nitrate is CCCCCOOO[N+](=O)[O-].
What is the InChIKey of pentylperoxy nitrate?
The InChIKey is OXJBQUMKEWATGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO5/c1-2-3-4-5-9-11-10-6(7)8/h2-5H2,1H3.
What are the key properties of pentylperoxy nitrate?
pentylperoxy nitrate has a molecular weight of 165.14 g/mol, XLogP of 1.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentylperoxy nitrate is sourced from PubChem (CID 175207218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).