[2-(1,3-dinitrooxypropan-2-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]methyl nitrate

C14H9N5O13 — CID 163300403

IUPAC[2-(1,3-dinitrooxypropan-2-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]methyl nitrate
SMILESO=c1c2cc3c(=O)n(C(CO[N+](=O)[O-])CO[N+](=O)[O-])c(=O)c3cc2c(=O)n1CO[N+](=O)[O-]
InChIInChI=1S/C14H9N5O13/c20-11-7-1-9-10(2-8(7)12(21)15(11)5-32-19(28)29)14(23)16(13(9)22)6(3-30-17(24)25)4-31-18(26)27/h1-2,6H,3-5H2
InChIKeyWWUYUQIIMLISDT-UHFFFAOYSA-N
MW455.25 g/mol
LogP-1.96
Rot. Bonds10

About [2-(1,3-dinitrooxypropan-2-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]methyl nitrate

[2-(1,3-dinitrooxypropan-2-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]methyl nitrate (PubChem CID 163300403) has the molecular formula C14H9N5O13 and a molecular weight of 455.25 g/mol. Its IUPAC name is [2-(1,3-dinitrooxypropan-2-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]methyl nitrate.

Molecular Properties

Compound Name[2-(1,3-dinitrooxypropan-2-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]methyl nitrate
PubChem CID163300403
Molecular FormulaC14H9N5O13
Molecular Weight455.25 g/mol
Exact Mass455.02
IUPAC Name[2-(1,3-dinitrooxypropan-2-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]methyl nitrate
SMILESO=c1c2cc3c(=O)n(C(CO[N+](=O)[O-])CO[N+](=O)[O-])c(=O)c3cc2c(=O)n1CO[N+](=O)[O-]
InChIInChI=1S/C14H9N5O13/c20-11-7-1-9-10(2-8(7)12(21)15(11)5-32-19(28)29)14(23)16(13(9)22)6(3-30-17(24)25)4-31-18(26)27/h1-2,6H,3-5H2
InChIKeyWWUYUQIIMLISDT-UHFFFAOYSA-N
XLogP-1.96
TPSA235.25 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.25
LogP ≤ 5-1.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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

(6-benzyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)methyl nitrate
CID 167070761
2-[2-(2-nitrooxyethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl nitrate
CID 163300444
2-(1,3-dihydroxypropan-2-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 163300388
[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate
CID 5284553
dilithium;2-[2-(carboxylatomethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]acetate
CID 132565666
2,6-diethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 11054801
(3-chloro-2-hydroxypropyl) nitrate
CID 10931674
[6-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl 2-(hydroxymethyl)butyl hydrogen phosphate
CID 160877743
2-ethyl-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 12944395
[(2R)-2-hydroxypropyl] nitrate
CID 123944306
(3S)-2-[2-[(2S)-1-carboxy-2-methylbutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3-methylpentanoic acid
CID 122368381
2-(1-nitrooxypropan-2-yloxy)propyl nitrate
CID 142775716

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-dinitrooxypropan-2-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]methyl nitrate?
The IUPAC name of [2-(1,3-dinitrooxypropan-2-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]methyl nitrate (CID 163300403) is [2-(1,3-dinitrooxypropan-2-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]methyl nitrate.
What is the SMILES notation for [2-(1,3-dinitrooxypropan-2-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]methyl nitrate?
The canonical SMILES for [2-(1,3-dinitrooxypropan-2-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]methyl nitrate is O=c1c2cc3c(=O)n(C(CO[N+](=O)[O-])CO[N+](=O)[O-])c(=O)c3cc2c(=O)n1CO[N+](=O)[O-].
What is the InChIKey of [2-(1,3-dinitrooxypropan-2-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]methyl nitrate?
The InChIKey is WWUYUQIIMLISDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O13/c20-11-7-1-9-10(2-8(7)12(21)15(11)5-32-19(28)29)14(23)16(13(9)22)6(3-30-17(24)25)4-31-18(26)27/h1-2,6H,3-5H2.
What are the key properties of [2-(1,3-dinitrooxypropan-2-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]methyl nitrate?
[2-(1,3-dinitrooxypropan-2-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]methyl nitrate has a molecular weight of 455.25 g/mol, XLogP of -1.96, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-dinitrooxypropan-2-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]methyl nitrate is sourced from PubChem (CID 163300403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).