[(2R)-3-hydroxy-2-nitrooxypropyl] propaneperoxoate

C6H11NO7 — CID 123831914

IUPAC[(2R)-3-hydroxy-2-nitrooxypropyl] propaneperoxoate
SMILESCCC(=O)OOC[C@@H](CO)O[N+](=O)[O-]
InChIInChI=1S/C6H11NO7/c1-2-6(9)14-12-4-5(3-8)13-7(10)11/h5,8H,2-4H2,1H3/t5-/m1/s1
InChIKeyLQOLKDUOQKPHLA-RXMQYKEDSA-N
MW209.15 g/mol
LogP-0.56
Rot. Bonds7

About [(2R)-3-hydroxy-2-nitrooxypropyl] propaneperoxoate

[(2R)-3-hydroxy-2-nitrooxypropyl] propaneperoxoate (PubChem CID 123831914) has the molecular formula C6H11NO7 and a molecular weight of 209.15 g/mol. Its IUPAC name is [(2R)-3-hydroxy-2-nitrooxypropyl] propaneperoxoate.

Molecular Properties

Compound Name[(2R)-3-hydroxy-2-nitrooxypropyl] propaneperoxoate
PubChem CID123831914
Molecular FormulaC6H11NO7
Molecular Weight209.15 g/mol
Exact Mass209.05
IUPAC Name[(2R)-3-hydroxy-2-nitrooxypropyl] propaneperoxoate
SMILESCCC(=O)OOC[C@@H](CO)O[N+](=O)[O-]
InChIInChI=1S/C6H11NO7/c1-2-6(9)14-12-4-5(3-8)13-7(10)11/h5,8H,2-4H2,1H3/t5-/m1/s1
InChIKeyLQOLKDUOQKPHLA-RXMQYKEDSA-N
XLogP-0.56
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.15
LogP ≤ 5-0.56
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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(2R)-3-hydroxy-2-nitrooxypropyl] propaneperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azane;1,3-dihydroxypropan-2-yl nitrate
CID 139485194
1,3-dihydroxypropan-2-yl nitrate;nitric acid
CID 174772297
bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol
CID 174833415
1,3-dinitrooxypropan-2-yl nitrate;propan-2-one
CID 163604435
zinc;[(5R)-1-chloro-5,6-dinitrooxyhexyl] propanoate;dichloride
CID 158644185
1-nitrobutan-2-yl nitrate
CID 18714867
[(3S)-7-hydroxyheptan-3-yl] nitrate
CID 59370631
undecan-6-yl nitrate
CID 91750842
5-nitrooxyheptanoic acid
CID 76703184
[(5R)-5,6-dinitrooxyhexyl] ethyl carbonate
CID 123194109
hydroxy propaneperoxoate
CID 19088296
butane-1,2,3,4-tetrol;[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate
CID 87220576

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-hydroxy-2-nitrooxypropyl] propaneperoxoate?
The IUPAC name of [(2R)-3-hydroxy-2-nitrooxypropyl] propaneperoxoate (CID 123831914) is [(2R)-3-hydroxy-2-nitrooxypropyl] propaneperoxoate.
What is the SMILES notation for [(2R)-3-hydroxy-2-nitrooxypropyl] propaneperoxoate?
The canonical SMILES for [(2R)-3-hydroxy-2-nitrooxypropyl] propaneperoxoate is CCC(=O)OOC[C@@H](CO)O[N+](=O)[O-].
What is the InChIKey of [(2R)-3-hydroxy-2-nitrooxypropyl] propaneperoxoate?
The InChIKey is LQOLKDUOQKPHLA-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H11NO7/c1-2-6(9)14-12-4-5(3-8)13-7(10)11/h5,8H,2-4H2,1H3/t5-/m1/s1.
What are the key properties of [(2R)-3-hydroxy-2-nitrooxypropyl] propaneperoxoate?
[(2R)-3-hydroxy-2-nitrooxypropyl] propaneperoxoate has a molecular weight of 209.15 g/mol, XLogP of -0.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-hydroxy-2-nitrooxypropyl] propaneperoxoate is sourced from PubChem (CID 123831914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).