1,3-dihydroxypropan-2-yl nitrate;nitric acid

C3H8N2O8 — CID 174772297

IUPAC1,3-dihydroxypropan-2-yl nitrate;nitric acid
SMILESO=[N+]([O-])O.O=[N+]([O-])OC(CO)CO
InChIInChI=1S/C3H7NO5.HNO3/c5-1-3(2-6)9-4(7)8;2-1(3)4/h3,5-6H,1-2H2;(H,2,3,4)
InChIKeyQVFBCUZLAMAOOT-UHFFFAOYSA-N
MW200.10 g/mol
LogP-1.80
Rot. Bonds4

About 1,3-dihydroxypropan-2-yl nitrate;nitric acid

1,3-dihydroxypropan-2-yl nitrate;nitric acid (PubChem CID 174772297) has the molecular formula C3H8N2O8 and a molecular weight of 200.10 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl nitrate;nitric acid.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl nitrate;nitric acid
PubChem CID174772297
Molecular FormulaC3H8N2O8
Molecular Weight200.10 g/mol
Exact Mass200.03
IUPAC Name1,3-dihydroxypropan-2-yl nitrate;nitric acid
SMILESO=[N+]([O-])O.O=[N+]([O-])OC(CO)CO
InChIInChI=1S/C3H7NO5.HNO3/c5-1-3(2-6)9-4(7)8;2-1(3)4/h3,5-6H,1-2H2;(H,2,3,4)
InChIKeyQVFBCUZLAMAOOT-UHFFFAOYSA-N
XLogP-1.80
TPSA156.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.10
LogP ≤ 5-1.80
H-Bond Donors ≤ 53
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'}

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Related Compounds

azane;1,3-dihydroxypropan-2-yl nitrate
CID 139485194
(1-amino-3-nitrooxypropan-2-yl) nitrate;nitric acid
CID 44561661
[(2R)-3-hydroxy-2-nitrooxypropyl] propaneperoxoate
CID 123831914
bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol
CID 174833415
4-chloro-3-nitrooxybutanoic acid
CID 22622755
nitric acid;ruthenium;dinitrate
CID 173436166
ethene;tris(nitric acid);propane-1,2,3-triol
CID 173206500
(2S)-2-bromopropan-1-ol;nitric acid
CID 71377270
1-nitrobutan-2-yl nitrate
CID 18714867
2-(hydroxymethyl)butane-1,4-diol;nitric acid
CID 87107747
[(3S)-7-hydroxyheptan-3-yl] nitrate
CID 59370631
undecan-6-yl nitrate
CID 91750842

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl nitrate;nitric acid?
The IUPAC name of 1,3-dihydroxypropan-2-yl nitrate;nitric acid (CID 174772297) is 1,3-dihydroxypropan-2-yl nitrate;nitric acid.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl nitrate;nitric acid?
The canonical SMILES for 1,3-dihydroxypropan-2-yl nitrate;nitric acid is O=[N+]([O-])O.O=[N+]([O-])OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl nitrate;nitric acid?
The InChIKey is QVFBCUZLAMAOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO5.HNO3/c5-1-3(2-6)9-4(7)8;2-1(3)4/h3,5-6H,1-2H2;(H,2,3,4).
What are the key properties of 1,3-dihydroxypropan-2-yl nitrate;nitric acid?
1,3-dihydroxypropan-2-yl nitrate;nitric acid has a molecular weight of 200.10 g/mol, XLogP of -1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl nitrate;nitric acid is sourced from PubChem (CID 174772297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).