tris(nitric acid);4-nitrosoheptane-1,2,3-triol

C7H18N4O13 — CID 173297146

IUPACtris(nitric acid);4-nitrosoheptane-1,2,3-triol
SMILESCCCC(N=O)C(O)C(O)CO.O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O
InChIInChI=1S/C7H15NO4.3HNO3/c1-2-3-5(8-12)7(11)6(10)4-9;3*2-1(3)4/h5-7,9-11H,2-4H2,1H3;3*(H,2,3,4)
InChIKeyKGWIVNWGXPXHJI-UHFFFAOYSA-N
MW366.24 g/mol
LogP-1.41
Rot. Bonds6

About tris(nitric acid);4-nitrosoheptane-1,2,3-triol

tris(nitric acid);4-nitrosoheptane-1,2,3-triol (PubChem CID 173297146) has the molecular formula C7H18N4O13 and a molecular weight of 366.24 g/mol. Its IUPAC name is tris(nitric acid);4-nitrosoheptane-1,2,3-triol.

Molecular Properties

Compound Nametris(nitric acid);4-nitrosoheptane-1,2,3-triol
PubChem CID173297146
Molecular FormulaC7H18N4O13
Molecular Weight366.24 g/mol
Exact Mass366.09
IUPAC Nametris(nitric acid);4-nitrosoheptane-1,2,3-triol
SMILESCCCC(N=O)C(O)C(O)CO.O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O
InChIInChI=1S/C7H15NO4.3HNO3/c1-2-3-5(8-12)7(11)6(10)4-9;3*2-1(3)4/h5-7,9-11H,2-4H2,1H3;3*(H,2,3,4)
InChIKeyKGWIVNWGXPXHJI-UHFFFAOYSA-N
XLogP-1.41
TPSA280.23 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500366.24
LogP ≤ 5-1.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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

(2R,3S,4R,5S)-5-nitrosoheptane-1,2,3,4-tetrol
CID 163769371
butane-1,2-diol;bis(nitric acid)
CID 86200178
3-nitrosobutane-1,2,4-triol
CID 89185145
nitric acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanamide
CID 175089243
λ2-plumbane;1-nitropropane-1,2,3-triol
CID 174607017
methanol;1-nitropropane-1,2,3-triol
CID 159478101
3-nitrosobutane-1,2-diol
CID 163873378
2,6-dinitrosooctane-1,3,4,5-tetrol
CID 122468077
5-nitrooctan-4-ol
CID 22274844
formic acid;nitric acid;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal)
CID 173389886
acetic acid;2-nitrohexan-3-ol
CID 57348377
heptane-1,2,3,4,5-pentol
CID 21365644

Frequently Asked Questions

What is the IUPAC name of tris(nitric acid);4-nitrosoheptane-1,2,3-triol?
The IUPAC name of tris(nitric acid);4-nitrosoheptane-1,2,3-triol (CID 173297146) is tris(nitric acid);4-nitrosoheptane-1,2,3-triol.
What is the SMILES notation for tris(nitric acid);4-nitrosoheptane-1,2,3-triol?
The canonical SMILES for tris(nitric acid);4-nitrosoheptane-1,2,3-triol is CCCC(N=O)C(O)C(O)CO.O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O.
What is the InChIKey of tris(nitric acid);4-nitrosoheptane-1,2,3-triol?
The InChIKey is KGWIVNWGXPXHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO4.3HNO3/c1-2-3-5(8-12)7(11)6(10)4-9;3*2-1(3)4/h5-7,9-11H,2-4H2,1H3;3*(H,2,3,4).
What are the key properties of tris(nitric acid);4-nitrosoheptane-1,2,3-triol?
tris(nitric acid);4-nitrosoheptane-1,2,3-triol has a molecular weight of 366.24 g/mol, XLogP of -1.41, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tris(nitric acid);4-nitrosoheptane-1,2,3-triol is sourced from PubChem (CID 173297146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).