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

C16H17N3O8 — CID 70493581

IUPAC[5-methoxycarbonyloxy-2,6-dimethyl-4-(2-nitrophenyl)-1H-pyrazin-3-yl] methyl carbonate
SMILESCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OC)N1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O8/c1-9-13(26-15(20)24-3)18(11-7-5-6-8-12(11)19(22)23)14(10(2)17-9)27-16(21)25-4/h5-8,17H,1-4H3
InChIKeySPACJZCKCMQYHC-UHFFFAOYSA-N
MW379.33 g/mol
LogP2.95
Rot. Bonds4

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

[5-methoxycarbonyloxy-2,6-dimethyl-4-(2-nitrophenyl)-1H-pyrazin-3-yl] methyl carbonate (PubChem CID 70493581) has the molecular formula C16H17N3O8 and a molecular weight of 379.33 g/mol. Its IUPAC name is [5-methoxycarbonyloxy-2,6-dimethyl-4-(2-nitrophenyl)-1H-pyrazin-3-yl] methyl carbonate.

Molecular Properties

Compound Name[5-methoxycarbonyloxy-2,6-dimethyl-4-(2-nitrophenyl)-1H-pyrazin-3-yl] methyl carbonate
PubChem CID70493581
Molecular FormulaC16H17N3O8
Molecular Weight379.33 g/mol
Exact Mass379.10
IUPAC Name[5-methoxycarbonyloxy-2,6-dimethyl-4-(2-nitrophenyl)-1H-pyrazin-3-yl] methyl carbonate
SMILESCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OC)N1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O8/c1-9-13(26-15(20)24-3)18(11-7-5-6-8-12(11)19(22)23)14(10(2)17-9)27-16(21)25-4/h5-8,17H,1-4H3
InChIKeySPACJZCKCMQYHC-UHFFFAOYSA-N
XLogP2.95
TPSA129.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 52.95
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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Frequently Asked Questions

What is the IUPAC name of [5-methoxycarbonyloxy-2,6-dimethyl-4-(2-nitrophenyl)-1H-pyrazin-3-yl] methyl carbonate?
The IUPAC name of [5-methoxycarbonyloxy-2,6-dimethyl-4-(2-nitrophenyl)-1H-pyrazin-3-yl] methyl carbonate (CID 70493581) is [5-methoxycarbonyloxy-2,6-dimethyl-4-(2-nitrophenyl)-1H-pyrazin-3-yl] methyl carbonate.
What is the SMILES notation for [5-methoxycarbonyloxy-2,6-dimethyl-4-(2-nitrophenyl)-1H-pyrazin-3-yl] methyl carbonate?
The canonical SMILES for [5-methoxycarbonyloxy-2,6-dimethyl-4-(2-nitrophenyl)-1H-pyrazin-3-yl] methyl carbonate is COC(=O)OC1=C(C)NC(C)=C(OC(=O)OC)N1c1ccccc1[N+](=O)[O-].
What is the InChIKey of [5-methoxycarbonyloxy-2,6-dimethyl-4-(2-nitrophenyl)-1H-pyrazin-3-yl] methyl carbonate?
The InChIKey is SPACJZCKCMQYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O8/c1-9-13(26-15(20)24-3)18(11-7-5-6-8-12(11)19(22)23)14(10(2)17-9)27-16(21)25-4/h5-8,17H,1-4H3.
What are the key properties of [5-methoxycarbonyloxy-2,6-dimethyl-4-(2-nitrophenyl)-1H-pyrazin-3-yl] methyl carbonate?
[5-methoxycarbonyloxy-2,6-dimethyl-4-(2-nitrophenyl)-1H-pyrazin-3-yl] methyl carbonate has a molecular weight of 379.33 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxycarbonyloxy-2,6-dimethyl-4-(2-nitrophenyl)-1H-pyrazin-3-yl] methyl carbonate is sourced from PubChem (CID 70493581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).