N'-(4-bromophenyl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboximidamide

C13H13BrN2O4 — CID 137092313

IUPACN'-(4-bromophenyl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboximidamide
SMILESCC1(C)OC(=O)C(/C(N)=N/c2ccc(Br)cc2)=C(O)O1
InChIInChI=1S/C13H13BrN2O4/c1-13(2)19-11(17)9(12(18)20-13)10(15)16-8-5-3-7(14)4-6-8/h3-6,17H,1-2H3,(H2,15,16)
InChIKeyKWMQXTDACORHNW-UHFFFAOYSA-N
MW341.16 g/mol
LogP2.52
Rot. Bonds2

About N'-(4-bromophenyl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboximidamide

N'-(4-bromophenyl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboximidamide (PubChem CID 137092313) has the molecular formula C13H13BrN2O4 and a molecular weight of 341.16 g/mol. Its IUPAC name is N'-(4-bromophenyl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboximidamide.

Molecular Properties

Compound NameN'-(4-bromophenyl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboximidamide
PubChem CID137092313
Molecular FormulaC13H13BrN2O4
Molecular Weight341.16 g/mol
Exact Mass340.01
IUPAC NameN'-(4-bromophenyl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboximidamide
SMILESCC1(C)OC(=O)C(/C(N)=N/c2ccc(Br)cc2)=C(O)O1
InChIInChI=1S/C13H13BrN2O4/c1-13(2)19-11(17)9(12(18)20-13)10(15)16-8-5-3-7(14)4-6-8/h3-6,17H,1-2H3,(H2,15,16)
InChIKeyKWMQXTDACORHNW-UHFFFAOYSA-N
XLogP2.52
TPSA94.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(4-bromophenyl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboximidamide?
The IUPAC name of N'-(4-bromophenyl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboximidamide (CID 137092313) is N'-(4-bromophenyl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboximidamide.
What is the SMILES notation for N'-(4-bromophenyl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboximidamide?
The canonical SMILES for N'-(4-bromophenyl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboximidamide is CC1(C)OC(=O)C(/C(N)=N/c2ccc(Br)cc2)=C(O)O1.
What is the InChIKey of N'-(4-bromophenyl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboximidamide?
The InChIKey is KWMQXTDACORHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O4/c1-13(2)19-11(17)9(12(18)20-13)10(15)16-8-5-3-7(14)4-6-8/h3-6,17H,1-2H3,(H2,15,16).
What are the key properties of N'-(4-bromophenyl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboximidamide?
N'-(4-bromophenyl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboximidamide has a molecular weight of 341.16 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromophenyl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboximidamide is sourced from PubChem (CID 137092313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).