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

C18H13N3O9S — CID 2267766

IUPAC[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate
SMILESCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13N3O9S/c1-29-15-9-10(8-13-16(22)19-18(24)20-17(13)23)2-7-14(15)30-31(27,28)12-5-3-11(4-6-12)21(25)26/h2-9H,1H3,(H2,19,20,22,23,24)
InChIKeyJAFUUQFWZHJNNW-UHFFFAOYSA-N
MW447.38 g/mol
LogP1.12
Rot. Bonds6

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

[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate (PubChem CID 2267766) has the molecular formula C18H13N3O9S and a molecular weight of 447.38 g/mol. Its IUPAC name is [2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate
PubChem CID2267766
Molecular FormulaC18H13N3O9S
Molecular Weight447.38 g/mol
Exact Mass447.04
IUPAC Name[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate
SMILESCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13N3O9S/c1-29-15-9-10(8-13-16(22)19-18(24)20-17(13)23)2-7-14(15)30-31(27,28)12-5-3-11(4-6-12)21(25)26/h2-9H,1H3,(H2,19,20,22,23,24)
InChIKeyJAFUUQFWZHJNNW-UHFFFAOYSA-N
XLogP1.12
TPSA171.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Related Compounds

5-({3-Methoxy-4-[(4-nitrophenyl)methoxy]phenyl}methylidene)-1,3-diazinane-2,4,6-trione
CID 3107791
2-methoxy-4-[(2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl]phenyl 2-nitrobenzenesulfonate
CID 3839115
(Z)-4-((2,4-dioxothiazolidin-5-ylidene)methyl)-2-methoxyphenyl-2-nitrobenzenesulfonate (19)
CID 49890922
5-[3-Methoxy-4-(2-nitro-benzyloxy)-benzylidene]-pyrimidine-2,4,6-trione
CID 2250964
5-{3-iodo-5-methoxy-4-[(4-nitrobenzyl)oxy]benzylidene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1362212
5-({3-Methoxy-4-[2-(4-nitrophenoxy)ethoxy]phenyl}methylidene)-1,3-diazinane-2,4,6-trione
CID 2871351
4-[(1,3-dimethyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl]-2-methoxyphenyl 2-nitrobenzenesulfonate
CID 3839124
5-[4-({2-nitrobenzyl}oxy)-3-methoxybenzylidene]-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 1731132
(e)-2-Methoxy-4-(3-oxobut-1-enyl)phenyl 4-nitrobenzenesulfonate
CID 135563995
(e)-2-Methoxy-4-(3-oxopent-1-enyl)phenyl 4-nitrobenzenesulfonate
CID 135564016
[2-methoxy-4-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-fluorobenzenesulfonate
CID 50871600
[4-[(Z)-[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 125901476

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate?
The IUPAC name of [2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate (CID 2267766) is [2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate?
The canonical SMILES for [2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate is COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate?
The InChIKey is JAFUUQFWZHJNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O9S/c1-29-15-9-10(8-13-16(22)19-18(24)20-17(13)23)2-7-14(15)30-31(27,28)12-5-3-11(4-6-12)21(25)26/h2-9H,1H3,(H2,19,20,22,23,24).
What are the key properties of [2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate?
[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate has a molecular weight of 447.38 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 2267766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).