potassium 3,3-dinitropropyl acetate

C5H8KN2O6+ — CID 23314305

IUPACpotassium 3,3-dinitropropyl acetate
SMILESCC(=O)OCCC([N+](=O)[O-])[N+](=O)[O-].[K+]
InChIInChI=1S/C5H8N2O6.K/c1-4(8)13-3-2-5(6(9)10)7(11)12;/h5H,2-3H2,1H3;/q;+1
InChIKeyZIFVBMCMQLVSHE-UHFFFAOYSA-N
MW231.22 g/mol
LogP-3.18
Rot. Bonds5

About potassium 3,3-dinitropropyl acetate

potassium 3,3-dinitropropyl acetate (PubChem CID 23314305) has the molecular formula C5H8KN2O6+ and a molecular weight of 231.22 g/mol. Its IUPAC name is potassium 3,3-dinitropropyl acetate.

Molecular Properties

Compound Namepotassium 3,3-dinitropropyl acetate
PubChem CID23314305
Molecular FormulaC5H8KN2O6+
Molecular Weight231.22 g/mol
Exact Mass231.00
IUPAC Namepotassium 3,3-dinitropropyl acetate
SMILESCC(=O)OCCC([N+](=O)[O-])[N+](=O)[O-].[K+]
InChIInChI=1S/C5H8N2O6.K/c1-4(8)13-3-2-5(6(9)10)7(11)12;/h5H,2-3H2,1H3;/q;+1
InChIKeyZIFVBMCMQLVSHE-UHFFFAOYSA-N
XLogP-3.18
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 5-3.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methylbutyl acetate;oxophosphanium
CID 159706016
[4-hydroxy-3-(hydroxymethyl)butyl] acetate
CID 87761693
propyl acetate;hydrate
CID 122690555
4-acetyloxy-2-aminobutanoic acid;methanethiol
CID 87646885
3-sulfanylhexyl acetate
CID 518810
5-hydroxyhexyl acetate;hydrate
CID 175237271
(3-hydroxy-3-nitropropyl) 3-oxobutanoate
CID 57166904
1-acetyloxyhexane-3-sulfinate
CID 175536819
3-acetyloxypent-4-enyl acetate
CID 12815001
heptane;3-methylbutyl acetate
CID 89407384
11-acetyloxyundecyl acetate
CID 87784419
acetic acid;2-acetyloxyethyl acetate;azane
CID 18969564

Frequently Asked Questions

What is the IUPAC name of potassium 3,3-dinitropropyl acetate?
The IUPAC name of potassium 3,3-dinitropropyl acetate (CID 23314305) is potassium 3,3-dinitropropyl acetate.
What is the SMILES notation for potassium 3,3-dinitropropyl acetate?
The canonical SMILES for potassium 3,3-dinitropropyl acetate is CC(=O)OCCC([N+](=O)[O-])[N+](=O)[O-].[K+].
What is the InChIKey of potassium 3,3-dinitropropyl acetate?
The InChIKey is ZIFVBMCMQLVSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O6.K/c1-4(8)13-3-2-5(6(9)10)7(11)12;/h5H,2-3H2,1H3;/q;+1.
What are the key properties of potassium 3,3-dinitropropyl acetate?
potassium 3,3-dinitropropyl acetate has a molecular weight of 231.22 g/mol, XLogP of -3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3,3-dinitropropyl acetate is sourced from PubChem (CID 23314305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).