(1-amino-3-nitrooxypropan-2-yl) nitrate;nitric acid

C3H8N4O9 — CID 44561661

IUPAC(1-amino-3-nitrooxypropan-2-yl) nitrate;nitric acid
SMILESNCC(CO[N+](=O)[O-])O[N+](=O)[O-].O=[N+]([O-])O
InChIInChI=1S/C3H7N3O6.HNO3/c4-1-3(12-6(9)10)2-11-5(7)8;2-1(3)4/h3H,1-2,4H2;(H,2,3,4)
InChIKeyHNGZXIYRAZMQBG-UHFFFAOYSA-N
MW244.12 g/mol
LogP-1.62
Rot. Bonds6

About (1-amino-3-nitrooxypropan-2-yl) nitrate;nitric acid

(1-amino-3-nitrooxypropan-2-yl) nitrate;nitric acid (PubChem CID 44561661) has the molecular formula C3H8N4O9 and a molecular weight of 244.12 g/mol. Its IUPAC name is (1-amino-3-nitrooxypropan-2-yl) nitrate;nitric acid.

Molecular Properties

Compound Name(1-amino-3-nitrooxypropan-2-yl) nitrate;nitric acid
PubChem CID44561661
Molecular FormulaC3H8N4O9
Molecular Weight244.12 g/mol
Exact Mass244.03
IUPAC Name(1-amino-3-nitrooxypropan-2-yl) nitrate;nitric acid
SMILESNCC(CO[N+](=O)[O-])O[N+](=O)[O-].O=[N+]([O-])O
InChIInChI=1S/C3H7N3O6.HNO3/c4-1-3(12-6(9)10)2-11-5(7)8;2-1(3)4/h3H,1-2,4H2;(H,2,3,4)
InChIKeyHNGZXIYRAZMQBG-UHFFFAOYSA-N
XLogP-1.62
TPSA194.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.12
LogP ≤ 5-1.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

1,3-dinitrooxypropan-2-yl nitrate;propan-2-one
CID 163604435
bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol
CID 174833415
chloromethyl 2,3-dinitrooxypropyl carbonate
CID 53391848
[(2R)-1-(2-hydroxyethoxy)-3-nitrooxypropan-2-yl] nitrate
CID 59370633
1,3-dihydroxypropan-2-yl nitrate;nitric acid
CID 174772297
[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate
CID 5284553
[(2R,3R,5R,6R)-1,2,4,5,6,7-hexanitrooxyheptan-3-yl] nitrate
CID 177459956
(1-hydroperoxysulfonothioyl-3-nitrooxypropan-2-yl) nitrate
CID 18714872
3-aminopropyl nitrate;nitric acid
CID 22014591
[1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate
CID 155645153
[1-nitrooxy-3-(4-nitrophenoxy)propan-2-yl] nitrate
CID 54170607
[(5R)-5,6-dinitrooxyhexyl] ethyl carbonate
CID 123194109

Frequently Asked Questions

What is the IUPAC name of (1-amino-3-nitrooxypropan-2-yl) nitrate;nitric acid?
The IUPAC name of (1-amino-3-nitrooxypropan-2-yl) nitrate;nitric acid (CID 44561661) is (1-amino-3-nitrooxypropan-2-yl) nitrate;nitric acid.
What is the SMILES notation for (1-amino-3-nitrooxypropan-2-yl) nitrate;nitric acid?
The canonical SMILES for (1-amino-3-nitrooxypropan-2-yl) nitrate;nitric acid is NCC(CO[N+](=O)[O-])O[N+](=O)[O-].O=[N+]([O-])O.
What is the InChIKey of (1-amino-3-nitrooxypropan-2-yl) nitrate;nitric acid?
The InChIKey is HNGZXIYRAZMQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7N3O6.HNO3/c4-1-3(12-6(9)10)2-11-5(7)8;2-1(3)4/h3H,1-2,4H2;(H,2,3,4).
What are the key properties of (1-amino-3-nitrooxypropan-2-yl) nitrate;nitric acid?
(1-amino-3-nitrooxypropan-2-yl) nitrate;nitric acid has a molecular weight of 244.12 g/mol, XLogP of -1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-3-nitrooxypropan-2-yl) nitrate;nitric acid is sourced from PubChem (CID 44561661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).