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

C14H10N4O10 — CID 163300444

IUPAC2-[2-(2-nitrooxyethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl nitrate
SMILESO=c1c2cc3c(=O)n(CCO[N+](=O)[O-])c(=O)c3cc2c(=O)n1CCO[N+](=O)[O-]
InChIInChI=1S/C14H10N4O10/c19-11-7-5-9-10(14(22)16(13(9)21)2-4-28-18(25)26)6-8(7)12(20)15(11)1-3-27-17(23)24/h5-6H,1-4H2
InChIKeyLDYUAUUQYVWYGJ-UHFFFAOYSA-N
MW394.25 g/mol
LogP-1.67
Rot. Bonds8

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

2-[2-(2-nitrooxyethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl nitrate (PubChem CID 163300444) has the molecular formula C14H10N4O10 and a molecular weight of 394.25 g/mol. Its IUPAC name is 2-[2-(2-nitrooxyethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl nitrate.

Molecular Properties

Compound Name2-[2-(2-nitrooxyethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl nitrate
PubChem CID163300444
Molecular FormulaC14H10N4O10
Molecular Weight394.25 g/mol
Exact Mass394.04
IUPAC Name2-[2-(2-nitrooxyethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl nitrate
SMILESO=c1c2cc3c(=O)n(CCO[N+](=O)[O-])c(=O)c3cc2c(=O)n1CCO[N+](=O)[O-]
InChIInChI=1S/C14H10N4O10/c19-11-7-5-9-10(14(22)16(13(9)21)2-4-28-18(25)26)6-8(7)12(20)15(11)1-3-27-17(23)24/h5-6H,1-4H2
InChIKeyLDYUAUUQYVWYGJ-UHFFFAOYSA-N
XLogP-1.67
TPSA182.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.25
LogP ≤ 5-1.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

2,6-Bis-(3-hydroxy-propyl)-pyrrolo(3,4-F)isoindole-1,3,5,7-tetraone
CID 1976787
2-(2-Hydroxyethyl)-5-[2-(2-hydroxyethyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 1076643
Cambridge id 5105134
CID 2053751
1,2,4,5-Benzenetetracarboxylic 1,2:4,5-diimide, N,N'-bis(4-(piperidino)but-2-ynyl)-
CID 100718
N,N'-Dihydroxypyromellitimide
CID 221479
(1,3,5,7-Tetraoxo-6-propoxycarbonylmethyl-3,5,6,7-tetrahydro-1H-pyrrolo[3,4-f]isoindol-2-yl)-acetic acid propyl ester
CID 652085
(1,3,5,7-Tetraoxo-5,7-dihydropyrrolo[3,4-f]isoindole-2,6-diyl)bis(ethane-2,1-diyl) diacetate
CID 1132326
2-(6-{2-[(2,2-Dimethylpropanoyl)oxy]ethyl}-1,3,5,7-tetraoxo-1H,2H,3H,5H,6H,7H-pyrrolo[3,4-F]isoindol-2-YL)ethyl 2,2-dimethylpropanoate
CID 3242154
2-(1,3-Dioxo-1,3-dihydro-2h-isoindol-2-yl)ethyl nitrate
CID 13710998
1,2,4,5-Benzenetetracarboxylic 1,2:4,5-diimide, N,N'-bis(4-(1-pyrrolidinyl)but-2-ynyl)-
CID 3060116
1,2,4,5-Benzenetetracarboxylic 1,2:4,5-diimide, N,N'-bis(4-(hexahydro-1H-azepin-1-yl)but-2-ynyl)-
CID 3060117
2-[1,3,5,7-Tetraoxo-2-(2-propanoyloxyethyl)pyrrolo[3,4-f]isoindol-6-yl]ethyl propanoate
CID 1368289

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-nitrooxyethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl nitrate?
The IUPAC name of 2-[2-(2-nitrooxyethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl nitrate (CID 163300444) is 2-[2-(2-nitrooxyethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl nitrate.
What is the SMILES notation for 2-[2-(2-nitrooxyethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl nitrate?
The canonical SMILES for 2-[2-(2-nitrooxyethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl nitrate is O=c1c2cc3c(=O)n(CCO[N+](=O)[O-])c(=O)c3cc2c(=O)n1CCO[N+](=O)[O-].
What is the InChIKey of 2-[2-(2-nitrooxyethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl nitrate?
The InChIKey is LDYUAUUQYVWYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O10/c19-11-7-5-9-10(14(22)16(13(9)21)2-4-28-18(25)26)6-8(7)12(20)15(11)1-3-27-17(23)24/h5-6H,1-4H2.
What are the key properties of 2-[2-(2-nitrooxyethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl nitrate?
2-[2-(2-nitrooxyethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl nitrate has a molecular weight of 394.25 g/mol, XLogP of -1.67, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-nitrooxyethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl nitrate is sourced from PubChem (CID 163300444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).