[3-[4,5-bis(nitrooxymethyl)-1,2-oxazol-3-yl]-4-(nitrooxymethyl)-1,2-oxazol-5-yl]methyl nitrate

C10H8N6O14 — CID 134590713

IUPAC[3-[4,5-bis(nitrooxymethyl)-1,2-oxazol-3-yl]-4-(nitrooxymethyl)-1,2-oxazol-5-yl]methyl nitrate
SMILESO=[N+]([O-])OCc1onc(-c2noc(CO[N+](=O)[O-])c2CO[N+](=O)[O-])c1CO[N+](=O)[O-]
InChIInChI=1S/C10H8N6O14/c17-13(18)25-1-5-7(3-27-15(21)22)29-11-9(5)10-6(2-26-14(19)20)8(30-12-10)4-28-16(23)24/h1-4H2
InChIKeyAPDWSHMSJMDRAL-UHFFFAOYSA-N
MW436.20 g/mol
LogP0.16
Rot. Bonds13

About [3-[4,5-bis(nitrooxymethyl)-1,2-oxazol-3-yl]-4-(nitrooxymethyl)-1,2-oxazol-5-yl]methyl nitrate

[3-[4,5-bis(nitrooxymethyl)-1,2-oxazol-3-yl]-4-(nitrooxymethyl)-1,2-oxazol-5-yl]methyl nitrate (PubChem CID 134590713) has the molecular formula C10H8N6O14 and a molecular weight of 436.20 g/mol. Its IUPAC name is [3-[4,5-bis(nitrooxymethyl)-1,2-oxazol-3-yl]-4-(nitrooxymethyl)-1,2-oxazol-5-yl]methyl nitrate.

Molecular Properties

Compound Name[3-[4,5-bis(nitrooxymethyl)-1,2-oxazol-3-yl]-4-(nitrooxymethyl)-1,2-oxazol-5-yl]methyl nitrate
PubChem CID134590713
Molecular FormulaC10H8N6O14
Molecular Weight436.20 g/mol
Exact Mass436.01
IUPAC Name[3-[4,5-bis(nitrooxymethyl)-1,2-oxazol-3-yl]-4-(nitrooxymethyl)-1,2-oxazol-5-yl]methyl nitrate
SMILESO=[N+]([O-])OCc1onc(-c2noc(CO[N+](=O)[O-])c2CO[N+](=O)[O-])c1CO[N+](=O)[O-]
InChIInChI=1S/C10H8N6O14/c17-13(18)25-1-5-7(3-27-15(21)22)29-11-9(5)10-6(2-26-14(19)20)8(30-12-10)4-28-16(23)24/h1-4H2
InChIKeyAPDWSHMSJMDRAL-UHFFFAOYSA-N
XLogP0.16
TPSA261.54 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.20
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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-[(E)-[3,5-bis(nitrooxymethyl)-1,2,4-triazol-4-yl]diazenyl]-5-(nitrooxymethyl)-1,2,4-triazol-3-yl]methyl nitrate
CID 177464015
(2-cyano-3,4,5,6-tetramethylphenyl)methyl nitrate
CID 121015248
2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethyl methanesulfonate
CID 126684003
(4-acetylphenyl)methyl nitrate
CID 58158806
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-bromo-3-nitrobenzoate
CID 26780410
2-(3-methoxy-4-nitro-1,2-oxazol-5-yl)acetic acid
CID 83881103
(5-methoxyfuran-2-yl)methyl nitrate
CID 122466231
2-methyl-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propanoic acid
CID 83886237
(2-methyl-3-pyridinyl)methyl nitrate
CID 173165609
5-ethyl-4-nitro-1,2-oxazole-3-carboxylic acid
CID 83817517
(4-aminooxyphenyl)methyl nitrate
CID 144534541
[4-(1,3-dioxolan-2-yl)phenyl]methyl nitrate
CID 10977136

Frequently Asked Questions

What is the IUPAC name of [3-[4,5-bis(nitrooxymethyl)-1,2-oxazol-3-yl]-4-(nitrooxymethyl)-1,2-oxazol-5-yl]methyl nitrate?
The IUPAC name of [3-[4,5-bis(nitrooxymethyl)-1,2-oxazol-3-yl]-4-(nitrooxymethyl)-1,2-oxazol-5-yl]methyl nitrate (CID 134590713) is [3-[4,5-bis(nitrooxymethyl)-1,2-oxazol-3-yl]-4-(nitrooxymethyl)-1,2-oxazol-5-yl]methyl nitrate.
What is the SMILES notation for [3-[4,5-bis(nitrooxymethyl)-1,2-oxazol-3-yl]-4-(nitrooxymethyl)-1,2-oxazol-5-yl]methyl nitrate?
The canonical SMILES for [3-[4,5-bis(nitrooxymethyl)-1,2-oxazol-3-yl]-4-(nitrooxymethyl)-1,2-oxazol-5-yl]methyl nitrate is O=[N+]([O-])OCc1onc(-c2noc(CO[N+](=O)[O-])c2CO[N+](=O)[O-])c1CO[N+](=O)[O-].
What is the InChIKey of [3-[4,5-bis(nitrooxymethyl)-1,2-oxazol-3-yl]-4-(nitrooxymethyl)-1,2-oxazol-5-yl]methyl nitrate?
The InChIKey is APDWSHMSJMDRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N6O14/c17-13(18)25-1-5-7(3-27-15(21)22)29-11-9(5)10-6(2-26-14(19)20)8(30-12-10)4-28-16(23)24/h1-4H2.
What are the key properties of [3-[4,5-bis(nitrooxymethyl)-1,2-oxazol-3-yl]-4-(nitrooxymethyl)-1,2-oxazol-5-yl]methyl nitrate?
[3-[4,5-bis(nitrooxymethyl)-1,2-oxazol-3-yl]-4-(nitrooxymethyl)-1,2-oxazol-5-yl]methyl nitrate has a molecular weight of 436.20 g/mol, XLogP of 0.16, 13 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4,5-bis(nitrooxymethyl)-1,2-oxazol-3-yl]-4-(nitrooxymethyl)-1,2-oxazol-5-yl]methyl nitrate is sourced from PubChem (CID 134590713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).