[(2R)-2-hydroxypropyl] nitrate

C3H7NO4 — CID 123944306

IUPAC[(2R)-2-hydroxypropyl] nitrate
SMILESC[C@@H](O)CO[N+](=O)[O-]
InChIInChI=1S/C3H7NO4/c1-3(5)2-8-4(6)7/h3,5H,2H2,1H3/t3-/m1/s1
InChIKeyOMDFJTSKBNDDRM-GSVOUGTGSA-N
MW121.09 g/mol
LogP-0.42
Rot. Bonds3

About [(2R)-2-hydroxypropyl] nitrate

[(2R)-2-hydroxypropyl] nitrate (PubChem CID 123944306) has the molecular formula C3H7NO4 and a molecular weight of 121.09 g/mol. Its IUPAC name is [(2R)-2-hydroxypropyl] nitrate.

Molecular Properties

Compound Name[(2R)-2-hydroxypropyl] nitrate
PubChem CID123944306
Molecular FormulaC3H7NO4
Molecular Weight121.09 g/mol
Exact Mass121.04
IUPAC Name[(2R)-2-hydroxypropyl] nitrate
SMILESC[C@@H](O)CO[N+](=O)[O-]
InChIInChI=1S/C3H7NO4/c1-3(5)2-8-4(6)7/h3,5H,2H2,1H3/t3-/m1/s1
InChIKeyOMDFJTSKBNDDRM-GSVOUGTGSA-N
XLogP-0.42
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.09
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(1-nitrooxypropan-2-yloxy)propyl nitrate
CID 142775716
(3-bromo-2-methylpropyl) nitrate
CID 18714887
2-methylhexyl nitrate
CID 14767741
2-nitrobutyl nitrate
CID 54181921
(3-chloro-2-hydroxypropyl) nitrate
CID 10931674
[(2R,3S)-2,3,4-trihydroxybutyl] nitrate
CID 142732843
[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate
CID 5284553
azane;1-nitroethanol
CID 88789428
copper 1-nitroethanol
CID 87244389
bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol
CID 174833415
1,3-dinitrooxypropan-2-yl nitrate;propan-2-one
CID 163604435
sodium;propane-1,2-diol;nitrate
CID 174898627

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxypropyl] nitrate?
The IUPAC name of [(2R)-2-hydroxypropyl] nitrate (CID 123944306) is [(2R)-2-hydroxypropyl] nitrate.
What is the SMILES notation for [(2R)-2-hydroxypropyl] nitrate?
The canonical SMILES for [(2R)-2-hydroxypropyl] nitrate is C[C@@H](O)CO[N+](=O)[O-].
What is the InChIKey of [(2R)-2-hydroxypropyl] nitrate?
The InChIKey is OMDFJTSKBNDDRM-GSVOUGTGSA-N. The full InChI is InChI=1S/C3H7NO4/c1-3(5)2-8-4(6)7/h3,5H,2H2,1H3/t3-/m1/s1.
What are the key properties of [(2R)-2-hydroxypropyl] nitrate?
[(2R)-2-hydroxypropyl] nitrate has a molecular weight of 121.09 g/mol, XLogP of -0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxypropyl] nitrate is sourced from PubChem (CID 123944306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).