2,2-dimethyl-5-[(4-phenyldiazenylanilino)methylidene]-1,3-dioxane-4,6-dione

C19H17N3O4 — CID 17138504

IUPAC2,2-dimethyl-5-[(4-phenyldiazenylanilino)methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(/N=N/c3ccccc3)cc2)C(=O)O1
InChIInChI=1S/C19H17N3O4/c1-19(2)25-17(23)16(18(24)26-19)12-20-13-8-10-15(11-9-13)22-21-14-6-4-3-5-7-14/h3-12,20H,1-2H3/b22-21+
InChIKeyHGEGSWZIZWNWOD-QURGRASLSA-N
MW351.36 g/mol
LogP4.23
Rot. Bonds4

About 2,2-dimethyl-5-[(4-phenyldiazenylanilino)methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[(4-phenyldiazenylanilino)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 17138504) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(4-phenyldiazenylanilino)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(4-phenyldiazenylanilino)methylidene]-1,3-dioxane-4,6-dione
PubChem CID17138504
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name2,2-dimethyl-5-[(4-phenyldiazenylanilino)methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(/N=N/c3ccccc3)cc2)C(=O)O1
InChIInChI=1S/C19H17N3O4/c1-19(2)25-17(23)16(18(24)26-19)12-20-13-8-10-15(11-9-13)22-21-14-6-4-3-5-7-14/h3-12,20H,1-2H3/b22-21+
InChIKeyHGEGSWZIZWNWOD-QURGRASLSA-N
XLogP4.23
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537073
5-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 6273003
2,2-dimethyl-5-[(4-pyrimidin-2-ylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168537255
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethylbenzamide
CID 17231252
5-[[4-(4-hydroxybenzoyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538877
N-benzyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide
CID 28640025
5-[(3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 17138409
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-hydroxybenzoic acid
CID 168511855
2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetamide
CID 168540558
5-[anilino(deuterio)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 118894228
methyl 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-phenylprop-2-enoate
CID 168538095
5-[(3-bromoanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 17252219

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(4-phenyldiazenylanilino)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(4-phenyldiazenylanilino)methylidene]-1,3-dioxane-4,6-dione (CID 17138504) is 2,2-dimethyl-5-[(4-phenyldiazenylanilino)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(4-phenyldiazenylanilino)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(4-phenyldiazenylanilino)methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccc(/N=N/c3ccccc3)cc2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[(4-phenyldiazenylanilino)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is HGEGSWZIZWNWOD-QURGRASLSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-19(2)25-17(23)16(18(24)26-19)12-20-13-8-10-15(11-9-13)22-21-14-6-4-3-5-7-14/h3-12,20H,1-2H3/b22-21+.
What are the key properties of 2,2-dimethyl-5-[(4-phenyldiazenylanilino)methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(4-phenyldiazenylanilino)methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 351.36 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(4-phenyldiazenylanilino)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 17138504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).