5,6-dinitrooxyhexyl (5-methyl-2-phenylpyrazol-3-yl) carbonate

C17H20N4O9 — CID 71451650

IUPAC5,6-dinitrooxyhexyl (5-methyl-2-phenylpyrazol-3-yl) carbonate
SMILESCc1cc(OC(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])n(-c2ccccc2)n1
InChIInChI=1S/C17H20N4O9/c1-13-11-16(19(18-13)14-7-3-2-4-8-14)29-17(22)27-10-6-5-9-15(30-21(25)26)12-28-20(23)24/h2-4,7-8,11,15H,5-6,9-10,12H2,1H3
InChIKeyQJPDIDLDHXPDID-UHFFFAOYSA-N
MW424.37 g/mol
LogP2.65
Rot. Bonds12

About 5,6-dinitrooxyhexyl (5-methyl-2-phenylpyrazol-3-yl) carbonate

5,6-dinitrooxyhexyl (5-methyl-2-phenylpyrazol-3-yl) carbonate (PubChem CID 71451650) has the molecular formula C17H20N4O9 and a molecular weight of 424.37 g/mol. Its IUPAC name is 5,6-dinitrooxyhexyl (5-methyl-2-phenylpyrazol-3-yl) carbonate.

Molecular Properties

Compound Name5,6-dinitrooxyhexyl (5-methyl-2-phenylpyrazol-3-yl) carbonate
PubChem CID71451650
Molecular FormulaC17H20N4O9
Molecular Weight424.37 g/mol
Exact Mass424.12
IUPAC Name5,6-dinitrooxyhexyl (5-methyl-2-phenylpyrazol-3-yl) carbonate
SMILESCc1cc(OC(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])n(-c2ccccc2)n1
InChIInChI=1S/C17H20N4O9/c1-13-11-16(19(18-13)14-7-3-2-4-8-14)29-17(22)27-10-6-5-9-15(30-21(25)26)12-28-20(23)24/h2-4,7-8,11,15H,5-6,9-10,12H2,1H3
InChIKeyQJPDIDLDHXPDID-UHFFFAOYSA-N
XLogP2.65
TPSA158.09 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.37
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of 5,6-dinitrooxyhexyl (5-methyl-2-phenylpyrazol-3-yl) carbonate?
The IUPAC name of 5,6-dinitrooxyhexyl (5-methyl-2-phenylpyrazol-3-yl) carbonate (CID 71451650) is 5,6-dinitrooxyhexyl (5-methyl-2-phenylpyrazol-3-yl) carbonate.
What is the SMILES notation for 5,6-dinitrooxyhexyl (5-methyl-2-phenylpyrazol-3-yl) carbonate?
The canonical SMILES for 5,6-dinitrooxyhexyl (5-methyl-2-phenylpyrazol-3-yl) carbonate is Cc1cc(OC(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])n(-c2ccccc2)n1.
What is the InChIKey of 5,6-dinitrooxyhexyl (5-methyl-2-phenylpyrazol-3-yl) carbonate?
The InChIKey is QJPDIDLDHXPDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O9/c1-13-11-16(19(18-13)14-7-3-2-4-8-14)29-17(22)27-10-6-5-9-15(30-21(25)26)12-28-20(23)24/h2-4,7-8,11,15H,5-6,9-10,12H2,1H3.
What are the key properties of 5,6-dinitrooxyhexyl (5-methyl-2-phenylpyrazol-3-yl) carbonate?
5,6-dinitrooxyhexyl (5-methyl-2-phenylpyrazol-3-yl) carbonate has a molecular weight of 424.37 g/mol, XLogP of 2.65, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dinitrooxyhexyl (5-methyl-2-phenylpyrazol-3-yl) carbonate is sourced from PubChem (CID 71451650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).