(2-carboxyoxy-5-nitroindol-1-yl) ethyl carbonate

C12H10N2O8 — CID 57209643

IUPAC(2-carboxyoxy-5-nitroindol-1-yl) ethyl carbonate
SMILESCCOC(=O)On1c(OC(=O)O)cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H10N2O8/c1-2-20-12(17)22-13-9-4-3-8(14(18)19)5-7(9)6-10(13)21-11(15)16/h3-6H,2H2,1H3,(H,15,16)
InChIKeyXTPXUFVNDGBELM-UHFFFAOYSA-N
MW310.22 g/mol
LogP2.19
Rot. Bonds4

About (2-carboxyoxy-5-nitroindol-1-yl) ethyl carbonate

(2-carboxyoxy-5-nitroindol-1-yl) ethyl carbonate (PubChem CID 57209643) has the molecular formula C12H10N2O8 and a molecular weight of 310.22 g/mol. Its IUPAC name is (2-carboxyoxy-5-nitroindol-1-yl) ethyl carbonate.

Molecular Properties

Compound Name(2-carboxyoxy-5-nitroindol-1-yl) ethyl carbonate
PubChem CID57209643
Molecular FormulaC12H10N2O8
Molecular Weight310.22 g/mol
Exact Mass310.04
IUPAC Name(2-carboxyoxy-5-nitroindol-1-yl) ethyl carbonate
SMILESCCOC(=O)On1c(OC(=O)O)cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H10N2O8/c1-2-20-12(17)22-13-9-4-3-8(14(18)19)5-7(9)6-10(13)21-11(15)16/h3-6H,2H2,1H3,(H,15,16)
InChIKeyXTPXUFVNDGBELM-UHFFFAOYSA-N
XLogP2.19
TPSA130.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 5-nitro-1-propylindole-2-carboxylate
CID 12068604
ethyl 6-nitro-1-(2,2,2-trichloroethoxycarbonyloxy)benzimidazole-2-carboxylate
CID 11441721
2-methyl-5-nitroindole-1-carboxylic acid
CID 22603625
(5-nitro-2-phenylindol-1-yl) pentanoate
CID 174628968
ethyl 7-nitronaphthalene-2-carboxylate
CID 171990152
methyl 2-methyl-5-nitroindole-1-carboxylate
CID 174684425
1-ethyl-5-nitroindole-2-carboxylate
CID 22381020
ethyl 3-(5-nitroindol-1-yl)hexanoate
CID 67427314
ethyl 4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazine-1-carboxylate
CID 24761617
ethyl (6-nitroimidazo[1,2-a]pyridin-2-yl) carbonate
CID 118051650
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
ethyl 3-chloro-1-methyl-5-nitroindole-2-carboxylate
CID 69142291

Frequently Asked Questions

What is the IUPAC name of (2-carboxyoxy-5-nitroindol-1-yl) ethyl carbonate?
The IUPAC name of (2-carboxyoxy-5-nitroindol-1-yl) ethyl carbonate (CID 57209643) is (2-carboxyoxy-5-nitroindol-1-yl) ethyl carbonate.
What is the SMILES notation for (2-carboxyoxy-5-nitroindol-1-yl) ethyl carbonate?
The canonical SMILES for (2-carboxyoxy-5-nitroindol-1-yl) ethyl carbonate is CCOC(=O)On1c(OC(=O)O)cc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of (2-carboxyoxy-5-nitroindol-1-yl) ethyl carbonate?
The InChIKey is XTPXUFVNDGBELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O8/c1-2-20-12(17)22-13-9-4-3-8(14(18)19)5-7(9)6-10(13)21-11(15)16/h3-6H,2H2,1H3,(H,15,16).
What are the key properties of (2-carboxyoxy-5-nitroindol-1-yl) ethyl carbonate?
(2-carboxyoxy-5-nitroindol-1-yl) ethyl carbonate has a molecular weight of 310.22 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carboxyoxy-5-nitroindol-1-yl) ethyl carbonate is sourced from PubChem (CID 57209643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).