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

C26H37N3O8 — CID 70492328

IUPAC[5-decoxycarbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1H-pyrazin-3-yl] ethyl carbonate
SMILESCCCCCCCCCCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OCC)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H37N3O8/c1-5-7-8-9-10-11-12-13-17-35-26(31)37-24-20(4)27-19(3)23(36-25(30)34-6-2)28(24)21-15-14-16-22(18-21)29(32)33/h14-16,18,27H,5-13,17H2,1-4H3
InChIKeyXWMCBTQLKBOEKA-UHFFFAOYSA-N
MW519.60 g/mol
LogP6.85
Rot. Bonds14

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

[5-decoxycarbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1H-pyrazin-3-yl] ethyl carbonate (PubChem CID 70492328) has the molecular formula C26H37N3O8 and a molecular weight of 519.60 g/mol. Its IUPAC name is [5-decoxycarbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1H-pyrazin-3-yl] ethyl carbonate.

Molecular Properties

Compound Name[5-decoxycarbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1H-pyrazin-3-yl] ethyl carbonate
PubChem CID70492328
Molecular FormulaC26H37N3O8
Molecular Weight519.60 g/mol
Exact Mass519.26
IUPAC Name[5-decoxycarbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1H-pyrazin-3-yl] ethyl carbonate
SMILESCCCCCCCCCCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OCC)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H37N3O8/c1-5-7-8-9-10-11-12-13-17-35-26(31)37-24-20(4)27-19(3)23(36-25(30)34-6-2)28(24)21-15-14-16-22(18-21)29(32)33/h14-16,18,27H,5-13,17H2,1-4H3
InChIKeyXWMCBTQLKBOEKA-UHFFFAOYSA-N
XLogP6.85
TPSA129.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-ethoxycarbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1H-pyrazin-3-yl] methyl carbonate
CID 70494767
decyl (4-nitrophenyl) carbonate
CID 139808256
5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate
CID 91707215
1-nitro-3-octoxybenzene
CID 3442932
5-O-[2-(3-nitrophenyl)ethyl] 1-O-nonyl pentanedioate
CID 91720015
ethyl 2-(3-nitrophenoxy)tetradecanoate
CID 14122414
butyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3091111
[2,6-dimethyl-4-(2-nitrophenyl)-5-undecoxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70537843
hexyl 2-hexoxy-5-nitrobenzoate
CID 139925523
[5-decoxycarbonyloxy-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate
CID 70474320
pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 11186821
1,3-dinitrobenzene;ethyl butanoate
CID 174738528

Frequently Asked Questions

What is the IUPAC name of [5-decoxycarbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1H-pyrazin-3-yl] ethyl carbonate?
The IUPAC name of [5-decoxycarbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1H-pyrazin-3-yl] ethyl carbonate (CID 70492328) is [5-decoxycarbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1H-pyrazin-3-yl] ethyl carbonate.
What is the SMILES notation for [5-decoxycarbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1H-pyrazin-3-yl] ethyl carbonate?
The canonical SMILES for [5-decoxycarbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1H-pyrazin-3-yl] ethyl carbonate is CCCCCCCCCCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OCC)N1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [5-decoxycarbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1H-pyrazin-3-yl] ethyl carbonate?
The InChIKey is XWMCBTQLKBOEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O8/c1-5-7-8-9-10-11-12-13-17-35-26(31)37-24-20(4)27-19(3)23(36-25(30)34-6-2)28(24)21-15-14-16-22(18-21)29(32)33/h14-16,18,27H,5-13,17H2,1-4H3.
What are the key properties of [5-decoxycarbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1H-pyrazin-3-yl] ethyl carbonate?
[5-decoxycarbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1H-pyrazin-3-yl] ethyl carbonate has a molecular weight of 519.60 g/mol, XLogP of 6.85, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-decoxycarbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1H-pyrazin-3-yl] ethyl carbonate is sourced from PubChem (CID 70492328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).