diethyl 2-[4,6-bis(1,3-diethoxy-2-nitro-1,3-dioxopropan-2-yl)-1,3,5-triazin-2-yl]-2-nitropropanedioate

C24H30N6O18 — CID 3094627

IUPACdiethyl 2-[4,6-bis(1,3-diethoxy-2-nitro-1,3-dioxopropan-2-yl)-1,3,5-triazin-2-yl]-2-nitropropanedioate
SMILESCCOC(=O)C(C(=O)OCC)(c1nc(C(C(=O)OCC)(C(=O)OCC)[N+](=O)[O-])nc(C(C(=O)OCC)(C(=O)OCC)[N+](=O)[O-])n1)[N+](=O)[O-]
InChIInChI=1S/C24H30N6O18/c1-7-43-16(31)22(28(37)38,17(32)44-8-2)13-25-14(23(29(39)40,18(33)45-9-3)19(34)46-10-4)27-15(26-13)24(30(41)42,20(35)47-11-5)21(36)48-12-6/h7-12H2,1-6H3
InChIKeyXFUATQVIEMKDAX-UHFFFAOYSA-N
MW690.53 g/mol
LogP-1.33
Rot. Bonds18

About diethyl 2-[4,6-bis(1,3-diethoxy-2-nitro-1,3-dioxopropan-2-yl)-1,3,5-triazin-2-yl]-2-nitropropanedioate

diethyl 2-[4,6-bis(1,3-diethoxy-2-nitro-1,3-dioxopropan-2-yl)-1,3,5-triazin-2-yl]-2-nitropropanedioate (PubChem CID 3094627) has the molecular formula C24H30N6O18 and a molecular weight of 690.53 g/mol. Its IUPAC name is diethyl 2-[4,6-bis(1,3-diethoxy-2-nitro-1,3-dioxopropan-2-yl)-1,3,5-triazin-2-yl]-2-nitropropanedioate.

Molecular Properties

Compound Namediethyl 2-[4,6-bis(1,3-diethoxy-2-nitro-1,3-dioxopropan-2-yl)-1,3,5-triazin-2-yl]-2-nitropropanedioate
PubChem CID3094627
Molecular FormulaC24H30N6O18
Molecular Weight690.53 g/mol
Exact Mass690.16
IUPAC Namediethyl 2-[4,6-bis(1,3-diethoxy-2-nitro-1,3-dioxopropan-2-yl)-1,3,5-triazin-2-yl]-2-nitropropanedioate
SMILESCCOC(=O)C(C(=O)OCC)(c1nc(C(C(=O)OCC)(C(=O)OCC)[N+](=O)[O-])nc(C(C(=O)OCC)(C(=O)OCC)[N+](=O)[O-])n1)[N+](=O)[O-]
InChIInChI=1S/C24H30N6O18/c1-7-43-16(31)22(28(37)38,17(32)44-8-2)13-25-14(23(29(39)40,18(33)45-9-3)19(34)46-10-4)27-15(26-13)24(30(41)42,20(35)47-11-5)21(36)48-12-6/h7-12H2,1-6H3
InChIKeyXFUATQVIEMKDAX-UHFFFAOYSA-N
XLogP-1.33
TPSA325.89 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.53
LogP ≤ 5-1.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 diethyl 2-[4,6-bis(1,3-diethoxy-2-nitro-1,3-dioxopropan-2-yl)-1,3,5-triazin-2-yl]-2-nitropropanedioate?
The IUPAC name of diethyl 2-[4,6-bis(1,3-diethoxy-2-nitro-1,3-dioxopropan-2-yl)-1,3,5-triazin-2-yl]-2-nitropropanedioate (CID 3094627) is diethyl 2-[4,6-bis(1,3-diethoxy-2-nitro-1,3-dioxopropan-2-yl)-1,3,5-triazin-2-yl]-2-nitropropanedioate.
What is the SMILES notation for diethyl 2-[4,6-bis(1,3-diethoxy-2-nitro-1,3-dioxopropan-2-yl)-1,3,5-triazin-2-yl]-2-nitropropanedioate?
The canonical SMILES for diethyl 2-[4,6-bis(1,3-diethoxy-2-nitro-1,3-dioxopropan-2-yl)-1,3,5-triazin-2-yl]-2-nitropropanedioate is CCOC(=O)C(C(=O)OCC)(c1nc(C(C(=O)OCC)(C(=O)OCC)[N+](=O)[O-])nc(C(C(=O)OCC)(C(=O)OCC)[N+](=O)[O-])n1)[N+](=O)[O-].
What is the InChIKey of diethyl 2-[4,6-bis(1,3-diethoxy-2-nitro-1,3-dioxopropan-2-yl)-1,3,5-triazin-2-yl]-2-nitropropanedioate?
The InChIKey is XFUATQVIEMKDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O18/c1-7-43-16(31)22(28(37)38,17(32)44-8-2)13-25-14(23(29(39)40,18(33)45-9-3)19(34)46-10-4)27-15(26-13)24(30(41)42,20(35)47-11-5)21(36)48-12-6/h7-12H2,1-6H3.
What are the key properties of diethyl 2-[4,6-bis(1,3-diethoxy-2-nitro-1,3-dioxopropan-2-yl)-1,3,5-triazin-2-yl]-2-nitropropanedioate?
diethyl 2-[4,6-bis(1,3-diethoxy-2-nitro-1,3-dioxopropan-2-yl)-1,3,5-triazin-2-yl]-2-nitropropanedioate has a molecular weight of 690.53 g/mol, XLogP of -1.33, 18 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4,6-bis(1,3-diethoxy-2-nitro-1,3-dioxopropan-2-yl)-1,3,5-triazin-2-yl]-2-nitropropanedioate is sourced from PubChem (CID 3094627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).