6-[2,6-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methyl-4-propan-2-ylpyridazin-3-one

C20H25BCl2N2O4 — CID 148657062

IUPAC6-[2,6-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methyl-4-propan-2-ylpyridazin-3-one
SMILESCC(C)c1cc(Oc2c(Cl)cc(B3OC(C)(C)C(C)(C)O3)cc2Cl)nn(C)c1=O
InChIInChI=1S/C20H25BCl2N2O4/c1-11(2)13-10-16(24-25(7)18(13)26)27-17-14(22)8-12(9-15(17)23)21-28-19(3,4)20(5,6)29-21/h8-11H,1-7H3
InChIKeyNNBDRHRYGWONRW-UHFFFAOYSA-N
MW439.15 g/mol
LogP4.30
Rot. Bonds4

About 6-[2,6-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methyl-4-propan-2-ylpyridazin-3-one

6-[2,6-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methyl-4-propan-2-ylpyridazin-3-one (PubChem CID 148657062) has the molecular formula C20H25BCl2N2O4 and a molecular weight of 439.15 g/mol. Its IUPAC name is 6-[2,6-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methyl-4-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name6-[2,6-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methyl-4-propan-2-ylpyridazin-3-one
PubChem CID148657062
Molecular FormulaC20H25BCl2N2O4
Molecular Weight439.15 g/mol
Exact Mass438.13
IUPAC Name6-[2,6-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methyl-4-propan-2-ylpyridazin-3-one
SMILESCC(C)c1cc(Oc2c(Cl)cc(B3OC(C)(C)C(C)(C)O3)cc2Cl)nn(C)c1=O
InChIInChI=1S/C20H25BCl2N2O4/c1-11(2)13-10-16(24-25(7)18(13)26)27-17-14(22)8-12(9-15(17)23)21-28-19(3,4)20(5,6)29-21/h8-11H,1-7H3
InChIKeyNNBDRHRYGWONRW-UHFFFAOYSA-N
XLogP4.30
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.15
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2,6-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methyl-4-propan-2-ylpyridazin-3-one?
The IUPAC name of 6-[2,6-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methyl-4-propan-2-ylpyridazin-3-one (CID 148657062) is 6-[2,6-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methyl-4-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 6-[2,6-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methyl-4-propan-2-ylpyridazin-3-one?
The canonical SMILES for 6-[2,6-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methyl-4-propan-2-ylpyridazin-3-one is CC(C)c1cc(Oc2c(Cl)cc(B3OC(C)(C)C(C)(C)O3)cc2Cl)nn(C)c1=O.
What is the InChIKey of 6-[2,6-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methyl-4-propan-2-ylpyridazin-3-one?
The InChIKey is NNBDRHRYGWONRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BCl2N2O4/c1-11(2)13-10-16(24-25(7)18(13)26)27-17-14(22)8-12(9-15(17)23)21-28-19(3,4)20(5,6)29-21/h8-11H,1-7H3.
What are the key properties of 6-[2,6-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methyl-4-propan-2-ylpyridazin-3-one?
6-[2,6-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methyl-4-propan-2-ylpyridazin-3-one has a molecular weight of 439.15 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methyl-4-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 148657062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).