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

C18H13N3O9S — CID 3839115

IUPAC[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
SMILESCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H13N3O9S/c1-29-14-9-10(8-11-16(22)19-18(24)20-17(11)23)6-7-13(14)30-31(27,28)15-5-3-2-4-12(15)21(25)26/h2-9H,1H3,(H2,19,20,22,23,24)
InChIKeyJUGNLDZUHDZMFL-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] 2-nitrobenzenesulfonate

[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate (PubChem CID 3839115) 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] 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
PubChem CID3839115
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] 2-nitrobenzenesulfonate
SMILESCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H13N3O9S/c1-29-14-9-10(8-11-16(22)19-18(24)20-17(11)23)6-7-13(14)30-31(27,28)15-5-3-2-4-12(15)21(25)26/h2-9H,1H3,(H2,19,20,22,23,24)
InChIKeyJUGNLDZUHDZMFL-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

[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
CID 2273809
5-({3-Methoxy-4-[(4-nitrophenyl)methoxy]phenyl}methylidene)-1,3-diazinane-2,4,6-trione
CID 3107791
(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-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
4-[(1E)-3-amino-2-cyano-3-oxoprop-1-en-1-yl]-2-ethoxyphenyl 2-nitrobenzenesulfonate
CID 2273739
5-[4-({2-nitrobenzyl}oxy)-3-methoxybenzylidene]-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 1731132
Methyl (2E)-3-(3-Methoxy-4-{[(2-nitrophenyl)sulfonyl]oxy}phenyl)-2-propenoate
CID 36585624
[4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 126075948
[2-Methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate
CID 2267766
4-[(2,4,6-Trioxotetrahydropyrimidin-5(2H)-ylidene)methyl]phenyl 4-nitrobenzene-1-sulfonate
CID 2267829

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate?
The IUPAC name of [2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate (CID 3839115) is [2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate?
The canonical SMILES for [2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate is COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate?
The InChIKey is JUGNLDZUHDZMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O9S/c1-29-14-9-10(8-11-16(22)19-18(24)20-17(11)23)6-7-13(14)30-31(27,28)15-5-3-2-4-12(15)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] 2-nitrobenzenesulfonate?
[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 2-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] 2-nitrobenzenesulfonate is sourced from PubChem (CID 3839115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).