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

C17H18N2O6 — CID 168537495

IUPAC5-[[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1Oc2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2N(C)C1=O
InChIInChI=1S/C17H18N2O6/c1-9-14(20)19(4)12-7-10(5-6-13(12)23-9)18-8-11-15(21)24-17(2,3)25-16(11)22/h5-9,18H,1-4H3
InChIKeyIASLPWYHNVPWOE-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.56
Rot. Bonds2

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

5-[[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168537495) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is 5-[[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168537495
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name5-[[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1Oc2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2N(C)C1=O
InChIInChI=1S/C17H18N2O6/c1-9-14(20)19(4)12-7-10(5-6-13(12)23-9)18-8-11-15(21)24-17(2,3)25-16(11)22/h5-9,18H,1-4H3
InChIKeyIASLPWYHNVPWOE-UHFFFAOYSA-N
XLogP1.56
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.56
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-[[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168537495) is 5-[[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1Oc2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2N(C)C1=O.
What is the InChIKey of 5-[[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is IASLPWYHNVPWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-9-14(20)19(4)12-7-10(5-6-13(12)23-9)18-8-11-15(21)24-17(2,3)25-16(11)22/h5-9,18H,1-4H3.
What are the key properties of 5-[[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 346.34 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168537495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).