4-nitrooxy-3,3-bis(nitrooxymethyl)butanoic acid

C6H9N3O11 — CID 86197232

IUPAC4-nitrooxy-3,3-bis(nitrooxymethyl)butanoic acid
SMILESO=C(O)CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]
InChIInChI=1S/C6H9N3O11/c10-5(11)1-6(2-18-7(12)13,3-19-8(14)15)4-20-9(16)17/h1-4H2,(H,10,11)
InChIKeyAGLWDLRTWFJLKX-UHFFFAOYSA-N
MW299.15 g/mol
LogP-0.93
Rot. Bonds11

About 4-nitrooxy-3,3-bis(nitrooxymethyl)butanoic acid

4-nitrooxy-3,3-bis(nitrooxymethyl)butanoic acid (PubChem CID 86197232) has the molecular formula C6H9N3O11 and a molecular weight of 299.15 g/mol. Its IUPAC name is 4-nitrooxy-3,3-bis(nitrooxymethyl)butanoic acid.

Molecular Properties

Compound Name4-nitrooxy-3,3-bis(nitrooxymethyl)butanoic acid
PubChem CID86197232
Molecular FormulaC6H9N3O11
Molecular Weight299.15 g/mol
Exact Mass299.02
IUPAC Name4-nitrooxy-3,3-bis(nitrooxymethyl)butanoic acid
SMILESO=C(O)CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]
InChIInChI=1S/C6H9N3O11/c10-5(11)1-6(2-18-7(12)13,3-19-8(14)15)4-20-9(16)17/h1-4H2,(H,10,11)
InChIKeyAGLWDLRTWFJLKX-UHFFFAOYSA-N
XLogP-0.93
TPSA194.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

[4-hydroxy-2,2-bis(nitrooxymethyl)butyl] nitrate
CID 88530436
[2-(methoxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate
CID 86756333
bis[2,2-bis(nitromethyl)-3-nitrooxypropoxy]-oxoazanium
CID 90285497
[2,2-bis(nitrooxymethyl)-5-oxopentyl] nitrate
CID 59748996
[4,4-dimethyl-2,2-bis(nitrooxymethyl)hexyl] nitrate
CID 89376990
[5-hydroxy-2-(hydroxymethyl)-2-(nitrooxymethyl)pentyl] nitrate
CID 91131370
[2-ethyl-5,5-dimethyl-2-(nitrooxymethyl)hexyl] nitrate
CID 90323338
4-methyl-4-[(2-methyl-1-nitrooxypropan-2-yl)amino]pentanoic acid
CID 88612562
(2,2,3,3,4,4,5,5-octafluoro-6-nitrooxyhexyl) nitrate
CID 139201473
3,3-bis(hydroxymethyl)pentanedioic acid
CID 19985419
silver;2-hydroxypropane-1,2,3-tricarboxylic acid;nitrate
CID 161239794
5-chlorotetrazine;[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate
CID 118693224

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxy-3,3-bis(nitrooxymethyl)butanoic acid?
The IUPAC name of 4-nitrooxy-3,3-bis(nitrooxymethyl)butanoic acid (CID 86197232) is 4-nitrooxy-3,3-bis(nitrooxymethyl)butanoic acid.
What is the SMILES notation for 4-nitrooxy-3,3-bis(nitrooxymethyl)butanoic acid?
The canonical SMILES for 4-nitrooxy-3,3-bis(nitrooxymethyl)butanoic acid is O=C(O)CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-].
What is the InChIKey of 4-nitrooxy-3,3-bis(nitrooxymethyl)butanoic acid?
The InChIKey is AGLWDLRTWFJLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O11/c10-5(11)1-6(2-18-7(12)13,3-19-8(14)15)4-20-9(16)17/h1-4H2,(H,10,11).
What are the key properties of 4-nitrooxy-3,3-bis(nitrooxymethyl)butanoic acid?
4-nitrooxy-3,3-bis(nitrooxymethyl)butanoic acid has a molecular weight of 299.15 g/mol, XLogP of -0.93, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxy-3,3-bis(nitrooxymethyl)butanoic acid is sourced from PubChem (CID 86197232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).