[(2R)-1-(2-hydroxyethoxy)-3-nitrooxypropan-2-yl] nitrate

C5H10N2O8 — CID 59370633

IUPAC[(2R)-1-(2-hydroxyethoxy)-3-nitrooxypropan-2-yl] nitrate
SMILESO=[N+]([O-])OC[C@@H](COCCO)O[N+](=O)[O-]
InChIInChI=1S/C5H10N2O8/c8-1-2-13-3-5(15-7(11)12)4-14-6(9)10/h5,8H,1-4H2/t5-/m1/s1
InChIKeySSOGIFHFLGWWJR-RXMQYKEDSA-N
MW226.14 g/mol
LogP-1.22
Rot. Bonds9

About [(2R)-1-(2-hydroxyethoxy)-3-nitrooxypropan-2-yl] nitrate

[(2R)-1-(2-hydroxyethoxy)-3-nitrooxypropan-2-yl] nitrate (PubChem CID 59370633) has the molecular formula C5H10N2O8 and a molecular weight of 226.14 g/mol. Its IUPAC name is [(2R)-1-(2-hydroxyethoxy)-3-nitrooxypropan-2-yl] nitrate.

Molecular Properties

Compound Name[(2R)-1-(2-hydroxyethoxy)-3-nitrooxypropan-2-yl] nitrate
PubChem CID59370633
Molecular FormulaC5H10N2O8
Molecular Weight226.14 g/mol
Exact Mass226.04
IUPAC Name[(2R)-1-(2-hydroxyethoxy)-3-nitrooxypropan-2-yl] nitrate
SMILESO=[N+]([O-])OC[C@@H](COCCO)O[N+](=O)[O-]
InChIInChI=1S/C5H10N2O8/c8-1-2-13-3-5(15-7(11)12)4-14-6(9)10/h5,8H,1-4H2/t5-/m1/s1
InChIKeySSOGIFHFLGWWJR-RXMQYKEDSA-N
XLogP-1.22
TPSA134.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.14
LogP ≤ 5-1.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze [(2R)-1-(2-hydroxyethoxy)-3-nitrooxypropan-2-yl] nitrate 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

bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol
CID 174833415
1,3-dinitrooxypropan-2-yl nitrate;propan-2-one
CID 163604435
(1-amino-3-nitrooxypropan-2-yl) nitrate;nitric acid
CID 44561661
1,3-dinitrooxypropan-2-yl nitrate;octanoic acid
CID 130366765
chloromethyl 2,3-dinitrooxypropyl carbonate
CID 53391848
[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate
CID 5284553
[2-hydroxy-3-(4-hydroxybutoxy)propyl] nitrate
CID 58850528
[1-nitrooxy-3-(4-nitrophenoxy)propan-2-yl] nitrate
CID 54170607
1-(3-methylbutoxy)butan-2-yl nitrate
CID 58209334
[1-nitrooxy-3-(1-oxidopiperidin-1-ium-4-yl)oxypropan-2-yl] nitrate
CID 23377785
[6-(methylamino)-1-nitrooxy-6-oxohexan-2-yl] nitrate
CID 145162030
azane;1,3-dihydroxypropan-2-yl nitrate
CID 139485194

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-hydroxyethoxy)-3-nitrooxypropan-2-yl] nitrate?
The IUPAC name of [(2R)-1-(2-hydroxyethoxy)-3-nitrooxypropan-2-yl] nitrate (CID 59370633) is [(2R)-1-(2-hydroxyethoxy)-3-nitrooxypropan-2-yl] nitrate.
What is the SMILES notation for [(2R)-1-(2-hydroxyethoxy)-3-nitrooxypropan-2-yl] nitrate?
The canonical SMILES for [(2R)-1-(2-hydroxyethoxy)-3-nitrooxypropan-2-yl] nitrate is O=[N+]([O-])OC[C@@H](COCCO)O[N+](=O)[O-].
What is the InChIKey of [(2R)-1-(2-hydroxyethoxy)-3-nitrooxypropan-2-yl] nitrate?
The InChIKey is SSOGIFHFLGWWJR-RXMQYKEDSA-N. The full InChI is InChI=1S/C5H10N2O8/c8-1-2-13-3-5(15-7(11)12)4-14-6(9)10/h5,8H,1-4H2/t5-/m1/s1.
What are the key properties of [(2R)-1-(2-hydroxyethoxy)-3-nitrooxypropan-2-yl] nitrate?
[(2R)-1-(2-hydroxyethoxy)-3-nitrooxypropan-2-yl] nitrate has a molecular weight of 226.14 g/mol, XLogP of -1.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-hydroxyethoxy)-3-nitrooxypropan-2-yl] nitrate is sourced from PubChem (CID 59370633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).