[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate

C17H11N3O8S — CID 2267829

IUPAC[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate
SMILESO=C1NC(=O)C(=Cc2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1
InChIInChI=1S/C17H11N3O8S/c21-15-14(16(22)19-17(23)18-15)9-10-1-5-12(6-2-10)28-29(26,27)13-7-3-11(4-8-13)20(24)25/h1-9H,(H2,18,19,21,22,23)
InChIKeyABGIGFBHDPKKBX-UHFFFAOYSA-N
MW417.36 g/mol
LogP1.11
Rot. Bonds5

About [4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate

[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate (PubChem CID 2267829) has the molecular formula C17H11N3O8S and a molecular weight of 417.36 g/mol. Its IUPAC name is [4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate
PubChem CID2267829
Molecular FormulaC17H11N3O8S
Molecular Weight417.36 g/mol
Exact Mass417.03
IUPAC Name[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate
SMILESO=C1NC(=O)C(=Cc2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1
InChIInChI=1S/C17H11N3O8S/c21-15-14(16(22)19-17(23)18-15)9-10-1-5-12(6-2-10)28-29(26,27)13-7-3-11(4-8-13)20(24)25/h1-9H,(H2,18,19,21,22,23)
InChIKeyABGIGFBHDPKKBX-UHFFFAOYSA-N
XLogP1.11
TPSA161.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.36
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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 [4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate?
The IUPAC name of [4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate (CID 2267829) is [4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate?
The canonical SMILES for [4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate is O=C1NC(=O)C(=Cc2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1.
What is the InChIKey of [4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate?
The InChIKey is ABGIGFBHDPKKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O8S/c21-15-14(16(22)19-17(23)18-15)9-10-1-5-12(6-2-10)28-29(26,27)13-7-3-11(4-8-13)20(24)25/h1-9H,(H2,18,19,21,22,23).
What are the key properties of [4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate?
[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate has a molecular weight of 417.36 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 2267829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).