ditert-butyl 2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-6-hydrazinyl-1,3,5-triazin-2-yl]-2-nitropropanedioate

C25H39N7O12 — CID 4553232

IUPACditert-butyl 2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-6-hydrazinyl-1,3,5-triazin-2-yl]-2-nitropropanedioate
SMILESCC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)(c1nc(NN)nc(C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[N+](=O)[O-])n1)[N+](=O)[O-]
InChIInChI=1S/C25H39N7O12/c1-20(2,3)41-15(33)24(31(37)38,16(34)42-21(4,5)6)13-27-14(29-19(28-13)30-26)25(32(39)40,17(35)43-22(7,8)9)18(36)44-23(10,11)12/h26H2,1-12H3,(H,27,28,29,30)
InChIKeyIHLWMOVLLFRHCW-UHFFFAOYSA-N
MW629.62 g/mol
LogP1.47
Rot. Bonds9

About ditert-butyl 2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-6-hydrazinyl-1,3,5-triazin-2-yl]-2-nitropropanedioate

ditert-butyl 2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-6-hydrazinyl-1,3,5-triazin-2-yl]-2-nitropropanedioate (PubChem CID 4553232) has the molecular formula C25H39N7O12 and a molecular weight of 629.62 g/mol. Its IUPAC name is ditert-butyl 2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-6-hydrazinyl-1,3,5-triazin-2-yl]-2-nitropropanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-6-hydrazinyl-1,3,5-triazin-2-yl]-2-nitropropanedioate
PubChem CID4553232
Molecular FormulaC25H39N7O12
Molecular Weight629.62 g/mol
Exact Mass629.27
IUPAC Nameditert-butyl 2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-6-hydrazinyl-1,3,5-triazin-2-yl]-2-nitropropanedioate
SMILESCC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)(c1nc(NN)nc(C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[N+](=O)[O-])n1)[N+](=O)[O-]
InChIInChI=1S/C25H39N7O12/c1-20(2,3)41-15(33)24(31(37)38,16(34)42-21(4,5)6)13-27-14(29-19(28-13)30-26)25(32(39)40,17(35)43-22(7,8)9)18(36)44-23(10,11)12/h26H2,1-12H3,(H,27,28,29,30)
InChIKeyIHLWMOVLLFRHCW-UHFFFAOYSA-N
XLogP1.47
TPSA268.20 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.62
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 ditert-butyl 2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-6-hydrazinyl-1,3,5-triazin-2-yl]-2-nitropropanedioate?
The IUPAC name of ditert-butyl 2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-6-hydrazinyl-1,3,5-triazin-2-yl]-2-nitropropanedioate (CID 4553232) is ditert-butyl 2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-6-hydrazinyl-1,3,5-triazin-2-yl]-2-nitropropanedioate.
What is the SMILES notation for ditert-butyl 2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-6-hydrazinyl-1,3,5-triazin-2-yl]-2-nitropropanedioate?
The canonical SMILES for ditert-butyl 2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-6-hydrazinyl-1,3,5-triazin-2-yl]-2-nitropropanedioate is CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)(c1nc(NN)nc(C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[N+](=O)[O-])n1)[N+](=O)[O-].
What is the InChIKey of ditert-butyl 2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-6-hydrazinyl-1,3,5-triazin-2-yl]-2-nitropropanedioate?
The InChIKey is IHLWMOVLLFRHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N7O12/c1-20(2,3)41-15(33)24(31(37)38,16(34)42-21(4,5)6)13-27-14(29-19(28-13)30-26)25(32(39)40,17(35)43-22(7,8)9)18(36)44-23(10,11)12/h26H2,1-12H3,(H,27,28,29,30).
What are the key properties of ditert-butyl 2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-6-hydrazinyl-1,3,5-triazin-2-yl]-2-nitropropanedioate?
ditert-butyl 2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-6-hydrazinyl-1,3,5-triazin-2-yl]-2-nitropropanedioate has a molecular weight of 629.62 g/mol, XLogP of 1.47, 9 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-6-hydrazinyl-1,3,5-triazin-2-yl]-2-nitropropanedioate is sourced from PubChem (CID 4553232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).