[5-ethoxycarbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1H-pyrazin-3-yl] methyl carbonate

C17H19N3O8 — CID 70494767

IUPAC[5-ethoxycarbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1H-pyrazin-3-yl] methyl carbonate
SMILESCCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OC)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O8/c1-5-26-17(22)28-15-11(3)18-10(2)14(27-16(21)25-4)19(15)12-7-6-8-13(9-12)20(23)24/h6-9,18H,5H2,1-4H3
InChIKeyHUEOSBBHZNDXDG-UHFFFAOYSA-N
MW393.35 g/mol
LogP3.34
Rot. Bonds5

About [5-ethoxycarbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1H-pyrazin-3-yl] methyl carbonate

[5-ethoxycarbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1H-pyrazin-3-yl] methyl carbonate (PubChem CID 70494767) has the molecular formula C17H19N3O8 and a molecular weight of 393.35 g/mol. Its IUPAC name is [5-ethoxycarbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1H-pyrazin-3-yl] methyl carbonate.

Molecular Properties

Compound Name[5-ethoxycarbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1H-pyrazin-3-yl] methyl carbonate
PubChem CID70494767
Molecular FormulaC17H19N3O8
Molecular Weight393.35 g/mol
Exact Mass393.12
IUPAC Name[5-ethoxycarbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1H-pyrazin-3-yl] methyl carbonate
SMILESCCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OC)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O8/c1-5-26-17(22)28-15-11(3)18-10(2)14(27-16(21)25-4)19(15)12-7-6-8-13(9-12)20(23)24/h6-9,18H,5H2,1-4H3
InChIKeyHUEOSBBHZNDXDG-UHFFFAOYSA-N
XLogP3.34
TPSA129.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 53.34
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

[5-decoxycarbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1H-pyrazin-3-yl] ethyl carbonate
CID 70492328
[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70410877
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
ethyl 5-methyl-2-(3-nitrophenyl)triazole-4-carboxylate
CID 139830158
ethyl 2,5-dimethyl-3-(3-nitrophenyl)imidazole-4-carboxylate
CID 102441700
ethyl 2-chloro-3-(3-nitrophenyl)propanoate
CID 4162177
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
5-O-ethyl 3-O-methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate
CID 134852691
3-O-methyl 5-O-(2-methylpropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846138
ethyl 5-carboxyoxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70482602
ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate
CID 10658438

Frequently Asked Questions

What is the IUPAC name of [5-ethoxycarbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1H-pyrazin-3-yl] methyl carbonate?
The IUPAC name of [5-ethoxycarbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1H-pyrazin-3-yl] methyl carbonate (CID 70494767) is [5-ethoxycarbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1H-pyrazin-3-yl] methyl carbonate.
What is the SMILES notation for [5-ethoxycarbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1H-pyrazin-3-yl] methyl carbonate?
The canonical SMILES for [5-ethoxycarbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1H-pyrazin-3-yl] methyl carbonate is CCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OC)N1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [5-ethoxycarbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1H-pyrazin-3-yl] methyl carbonate?
The InChIKey is HUEOSBBHZNDXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O8/c1-5-26-17(22)28-15-11(3)18-10(2)14(27-16(21)25-4)19(15)12-7-6-8-13(9-12)20(23)24/h6-9,18H,5H2,1-4H3.
What are the key properties of [5-ethoxycarbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1H-pyrazin-3-yl] methyl carbonate?
[5-ethoxycarbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1H-pyrazin-3-yl] methyl carbonate has a molecular weight of 393.35 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethoxycarbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1H-pyrazin-3-yl] methyl carbonate is sourced from PubChem (CID 70494767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).