N-(2,3-difluorophenyl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboxamide

C13H11F2NO5 — CID 163368308

IUPACN-(2,3-difluorophenyl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboxamide
SMILESCC1(C)OC(=O)C(C(=O)Nc2cccc(F)c2F)=C(O)O1
InChIInChI=1S/C13H11F2NO5/c1-13(2)20-11(18)8(12(19)21-13)10(17)16-7-5-3-4-6(14)9(7)15/h3-5,18H,1-2H3,(H,16,17)
InChIKeyNPHDDZUBKYSWCN-UHFFFAOYSA-N
MW299.23 g/mol
LogP1.98
Rot. Bonds2

About N-(2,3-difluorophenyl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboxamide

N-(2,3-difluorophenyl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboxamide (PubChem CID 163368308) has the molecular formula C13H11F2NO5 and a molecular weight of 299.23 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-(2,3-difluorophenyl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboxamide
PubChem CID163368308
Molecular FormulaC13H11F2NO5
Molecular Weight299.23 g/mol
Exact Mass299.06
IUPAC NameN-(2,3-difluorophenyl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboxamide
SMILESCC1(C)OC(=O)C(C(=O)Nc2cccc(F)c2F)=C(O)O1
InChIInChI=1S/C13H11F2NO5/c1-13(2)20-11(18)8(12(19)21-13)10(17)16-7-5-3-4-6(14)9(7)15/h3-5,18H,1-2H3,(H,16,17)
InChIKeyNPHDDZUBKYSWCN-UHFFFAOYSA-N
XLogP1.98
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-difluorophenyl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboxamide?
The IUPAC name of N-(2,3-difluorophenyl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboxamide (CID 163368308) is N-(2,3-difluorophenyl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboxamide.
What is the SMILES notation for N-(2,3-difluorophenyl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboxamide?
The canonical SMILES for N-(2,3-difluorophenyl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboxamide is CC1(C)OC(=O)C(C(=O)Nc2cccc(F)c2F)=C(O)O1.
What is the InChIKey of N-(2,3-difluorophenyl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboxamide?
The InChIKey is NPHDDZUBKYSWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO5/c1-13(2)20-11(18)8(12(19)21-13)10(17)16-7-5-3-4-6(14)9(7)15/h3-5,18H,1-2H3,(H,16,17).
What are the key properties of N-(2,3-difluorophenyl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboxamide?
N-(2,3-difluorophenyl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboxamide has a molecular weight of 299.23 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-difluorophenyl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboxamide is sourced from PubChem (CID 163368308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).