5-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C15H16N2O5 — CID 6273003

IUPAC5-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESC/C(=N\O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C15H16N2O5/c1-9(17-20)10-4-6-11(7-5-10)16-8-12-13(18)21-15(2,3)22-14(12)19/h4-8,16,20H,1-3H3/b17-9+
InChIKeyDJWPSAWJPUZTIV-RQZCQDPDSA-N
MW304.30 g/mol
LogP2.02
Rot. Bonds3

About 5-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 6273003) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is 5-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID6273003
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name5-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESC/C(=N\O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C15H16N2O5/c1-9(17-20)10-4-6-11(7-5-10)16-8-12-13(18)21-15(2,3)22-14(12)19/h4-8,16,20H,1-3H3/b17-9+
InChIKeyDJWPSAWJPUZTIV-RQZCQDPDSA-N
XLogP2.02
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

5-{[(2-Fluoro-5-methylphenyl)amino]methylidene}-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 757269
3-[(4-Butyl-phenylamino)-methylene]-1,5-dioxa-spiro[5.5]undecane-2,4-dione
CID 1846474
5-{[(5-Fluoro-2-methylphenyl)amino]methylidene}-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 3792239
2,2-Dimethyl-5-({[4-(propan-2-yl)phenyl]amino}methylidene)-1,3-dioxane-4,6-dione
CID 757247
2,2-Dimethyl-5-{[(4-methylphenyl)amino]methylidene}-1,3-dioxane-4,6-dione
CID 2751153
2,2-Dimethyl-5-{[(2-methylphenyl)amino]methylidene}-1,3-dioxane-4,6-dione
CID 3400759
2,2-Dimethyl-5-[[4-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 2751150
5-{[(2-Ethylphenyl)amino]methylidene}-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 757246
5-[(2,5-Dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 17138410
2,2-Dimethyl-5-[(4-methyl-3-trifluoromethyl-phenylamino)-methylene]-[1,3]-dioxan-4,6-dione
CID 68935425
5-[(2-Fluoro-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 162001291
5-[(3,5-Dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 17138409

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 6273003) is 5-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is C/C(=N\O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of 5-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is DJWPSAWJPUZTIV-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-9(17-20)10-4-6-11(7-5-10)16-8-12-13(18)21-15(2,3)22-14(12)19/h4-8,16,20H,1-3H3/b17-9+.
What are the key properties of 5-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 304.30 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 6273003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).