ethyl 2-(2-hydroxy-5,7-dinitro-3-nitrosoindol-1-yl)acetate

C12H10N4O8 — CID 135721065

IUPACethyl 2-(2-hydroxy-5,7-dinitro-3-nitrosoindol-1-yl)acetate
SMILESCCOC(=O)Cn1c(O)c(N=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c21
InChIInChI=1S/C12H10N4O8/c1-2-24-9(17)5-14-11-7(10(13-19)12(14)18)3-6(15(20)21)4-8(11)16(22)23/h3-4,18H,2,5H2,1H3
InChIKeyYTZYRWGWQLWASV-UHFFFAOYSA-N
MW338.23 g/mol
LogP2.12
Rot. Bonds6

About ethyl 2-(2-hydroxy-5,7-dinitro-3-nitrosoindol-1-yl)acetate

ethyl 2-(2-hydroxy-5,7-dinitro-3-nitrosoindol-1-yl)acetate (PubChem CID 135721065) has the molecular formula C12H10N4O8 and a molecular weight of 338.23 g/mol. Its IUPAC name is ethyl 2-(2-hydroxy-5,7-dinitro-3-nitrosoindol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-hydroxy-5,7-dinitro-3-nitrosoindol-1-yl)acetate
PubChem CID135721065
Molecular FormulaC12H10N4O8
Molecular Weight338.23 g/mol
Exact Mass338.05
IUPAC Nameethyl 2-(2-hydroxy-5,7-dinitro-3-nitrosoindol-1-yl)acetate
SMILESCCOC(=O)Cn1c(O)c(N=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c21
InChIInChI=1S/C12H10N4O8/c1-2-24-9(17)5-14-11-7(10(13-19)12(14)18)3-6(15(20)21)4-8(11)16(22)23/h3-4,18H,2,5H2,1H3
InChIKeyYTZYRWGWQLWASV-UHFFFAOYSA-N
XLogP2.12
TPSA167.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 52.12
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

ethyl 2-(5,7-dinitro-2,3-dioxoindol-1-yl)acetate
CID 19772334
ethyl 2-(2-methyl-5,6-dinitrobenzimidazol-1-yl)acetate
CID 3094155
1,3,5-trinitro-2-nitrosobenzene
CID 12734724
ethyl 2-(5-bromo-7-nitroindol-1-yl)acetate
CID 171544953
ethyl 2-[(2,4-dinitroanilino)diazenyl]acetate
CID 134985198
2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
CID 173386473
ethyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate
CID 84570724
ethyl 2-(1-methyl-6,8-dinitro-2-oxoquinolin-4-yl)-3-oxobutanoate
CID 101035531
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
ethyl 2-(3-bromo-5-nitro-2-oxo-1-pyridinyl)acetate
CID 112699852
(2-tert-butyl-4,6-dinitrophenyl) ethyl carbonate
CID 14304763
ethyl 2-(4-bromo-5-nitro-2-oxo-1-pyridinyl)acetate
CID 169214337

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-hydroxy-5,7-dinitro-3-nitrosoindol-1-yl)acetate?
The IUPAC name of ethyl 2-(2-hydroxy-5,7-dinitro-3-nitrosoindol-1-yl)acetate (CID 135721065) is ethyl 2-(2-hydroxy-5,7-dinitro-3-nitrosoindol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2-hydroxy-5,7-dinitro-3-nitrosoindol-1-yl)acetate?
The canonical SMILES for ethyl 2-(2-hydroxy-5,7-dinitro-3-nitrosoindol-1-yl)acetate is CCOC(=O)Cn1c(O)c(N=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c21.
What is the InChIKey of ethyl 2-(2-hydroxy-5,7-dinitro-3-nitrosoindol-1-yl)acetate?
The InChIKey is YTZYRWGWQLWASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O8/c1-2-24-9(17)5-14-11-7(10(13-19)12(14)18)3-6(15(20)21)4-8(11)16(22)23/h3-4,18H,2,5H2,1H3.
What are the key properties of ethyl 2-(2-hydroxy-5,7-dinitro-3-nitrosoindol-1-yl)acetate?
ethyl 2-(2-hydroxy-5,7-dinitro-3-nitrosoindol-1-yl)acetate has a molecular weight of 338.23 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-hydroxy-5,7-dinitro-3-nitrosoindol-1-yl)acetate is sourced from PubChem (CID 135721065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).