2,2-dimethyl-5-[[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione

C15H14N2O6 — CID 168537447

IUPAC2,2-dimethyl-5-[[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione
SMILESCn1c(=O)oc2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc21
InChIInChI=1S/C15H14N2O6/c1-15(2)22-12(18)9(13(19)23-15)7-16-8-4-5-11-10(6-8)17(3)14(20)21-11/h4-7,16H,1-3H3
InChIKeyHAUKGKOVBBDFAZ-UHFFFAOYSA-N
MW318.29 g/mol
LogP1.26
Rot. Bonds2

About 2,2-dimethyl-5-[[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168537447) has the molecular formula C15H14N2O6 and a molecular weight of 318.29 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168537447
Molecular FormulaC15H14N2O6
Molecular Weight318.29 g/mol
Exact Mass318.09
IUPAC Name2,2-dimethyl-5-[[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione
SMILESCn1c(=O)oc2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc21
InChIInChI=1S/C15H14N2O6/c1-15(2)22-12(18)9(13(19)23-15)7-16-8-4-5-11-10(6-8)17(3)14(20)21-11/h4-7,16H,1-3H3
InChIKeyHAUKGKOVBBDFAZ-UHFFFAOYSA-N
XLogP1.26
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2,2-dimethyl-5-[[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione (CID 168537447) is 2,2-dimethyl-5-[[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione is Cn1c(=O)oc2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc21.
What is the InChIKey of 2,2-dimethyl-5-[[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is HAUKGKOVBBDFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6/c1-15(2)22-12(18)9(13(19)23-15)7-16-8-4-5-11-10(6-8)17(3)14(20)21-11/h4-7,16H,1-3H3.
What are the key properties of 2,2-dimethyl-5-[[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 318.29 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168537447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).