[2,4-dichloro-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]boronic acid

C13H12BCl2NO6 — CID 168538894

IUPAC[2,4-dichloro-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]boronic acid
SMILESCC1(C)OC(=O)C(=CNc2cc(B(O)O)c(Cl)cc2Cl)C(=O)O1
InChIInChI=1S/C13H12BCl2NO6/c1-13(2)22-11(18)6(12(19)23-13)5-17-10-3-7(14(20)21)8(15)4-9(10)16/h3-5,17,20-21H,1-2H3
InChIKeyODLJZOIFRLWDOV-UHFFFAOYSA-N
MW359.96 g/mol
LogP0.81
Rot. Bonds3

About [2,4-dichloro-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]boronic acid

[2,4-dichloro-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]boronic acid (PubChem CID 168538894) has the molecular formula C13H12BCl2NO6 and a molecular weight of 359.96 g/mol. Its IUPAC name is [2,4-dichloro-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]boronic acid.

Molecular Properties

Compound Name[2,4-dichloro-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]boronic acid
PubChem CID168538894
Molecular FormulaC13H12BCl2NO6
Molecular Weight359.96 g/mol
Exact Mass359.01
IUPAC Name[2,4-dichloro-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]boronic acid
SMILESCC1(C)OC(=O)C(=CNc2cc(B(O)O)c(Cl)cc2Cl)C(=O)O1
InChIInChI=1S/C13H12BCl2NO6/c1-13(2)22-11(18)6(12(19)23-13)5-17-10-3-7(14(20)21)8(15)4-9(10)16/h3-5,17,20-21H,1-2H3
InChIKeyODLJZOIFRLWDOV-UHFFFAOYSA-N
XLogP0.81
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.96
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[(2,4-dichloro-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540834
5-[(4-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540867
2,2-dimethyl-5-[(3,4,5-trichloroanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168536672
5-[(4-bromo-5-chloro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168536631
5-[(5-chloro-2-fluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540424
N-[4-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-methoxyacetamide
CID 168537430
5-[(2-chloro-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540827
5-[(3-bromo-5-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539977
5-[(3-chloro-2-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537516
5-[(2-bromo-4-chloro-5-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538131
5-[(3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 17138409
5-[(4-chloro-3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540037

Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]boronic acid?
The IUPAC name of [2,4-dichloro-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]boronic acid (CID 168538894) is [2,4-dichloro-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]boronic acid.
What is the SMILES notation for [2,4-dichloro-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]boronic acid?
The canonical SMILES for [2,4-dichloro-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]boronic acid is CC1(C)OC(=O)C(=CNc2cc(B(O)O)c(Cl)cc2Cl)C(=O)O1.
What is the InChIKey of [2,4-dichloro-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]boronic acid?
The InChIKey is ODLJZOIFRLWDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BCl2NO6/c1-13(2)22-11(18)6(12(19)23-13)5-17-10-3-7(14(20)21)8(15)4-9(10)16/h3-5,17,20-21H,1-2H3.
What are the key properties of [2,4-dichloro-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]boronic acid?
[2,4-dichloro-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]boronic acid has a molecular weight of 359.96 g/mol, XLogP of 0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]boronic acid is sourced from PubChem (CID 168538894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).