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

C14H13NO6 — CID 757259

IUPAC5-[(1,3-benzodioxol-5-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc3c(c2)OCO3)C(=O)O1
InChIInChI=1S/C14H13NO6/c1-14(2)20-12(16)9(13(17)21-14)6-15-8-3-4-10-11(5-8)19-7-18-10/h3-6,15H,7H2,1-2H3
InChIKeyHXEOGNQVOPBZRB-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.55
Rot. Bonds2

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

5-[(1,3-benzodioxol-5-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 757259) has the molecular formula C14H13NO6 and a molecular weight of 291.26 g/mol. Its IUPAC name is 5-[(1,3-benzodioxol-5-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(1,3-benzodioxol-5-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID757259
Molecular FormulaC14H13NO6
Molecular Weight291.26 g/mol
Exact Mass291.07
IUPAC Name5-[(1,3-benzodioxol-5-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc3c(c2)OCO3)C(=O)O1
InChIInChI=1S/C14H13NO6/c1-14(2)20-12(16)9(13(17)21-14)6-15-8-3-4-10-11(5-8)19-7-18-10/h3-6,15H,7H2,1-2H3
InChIKeyHXEOGNQVOPBZRB-UHFFFAOYSA-N
XLogP1.55
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.55
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-benzodioxol-5-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(1,3-benzodioxol-5-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 757259) is 5-[(1,3-benzodioxol-5-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(1,3-benzodioxol-5-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(1,3-benzodioxol-5-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccc3c(c2)OCO3)C(=O)O1.
What is the InChIKey of 5-[(1,3-benzodioxol-5-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is HXEOGNQVOPBZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6/c1-14(2)20-12(16)9(13(17)21-14)6-15-8-3-4-10-11(5-8)19-7-18-10/h3-6,15H,7H2,1-2H3.
What are the key properties of 5-[(1,3-benzodioxol-5-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(1,3-benzodioxol-5-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 291.26 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-benzodioxol-5-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 757259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).