2-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-methylpyridazin-3-one

C19H25BN2O4 — CID 113249602

IUPAC2-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-methylpyridazin-3-one
SMILESCOc1ccc(Cn2nc(C)ccc2=O)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H25BN2O4/c1-13-7-10-17(23)22(21-13)12-14-8-9-16(24-6)15(11-14)20-25-18(2,3)19(4,5)26-20/h7-11H,12H2,1-6H3
InChIKeySSHVLENFNSDYGE-UHFFFAOYSA-N
MW356.23 g/mol
LogP1.91
Rot. Bonds4

About 2-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-methylpyridazin-3-one

2-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-methylpyridazin-3-one (PubChem CID 113249602) has the molecular formula C19H25BN2O4 and a molecular weight of 356.23 g/mol. Its IUPAC name is 2-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-methylpyridazin-3-one
PubChem CID113249602
Molecular FormulaC19H25BN2O4
Molecular Weight356.23 g/mol
Exact Mass356.19
IUPAC Name2-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-methylpyridazin-3-one
SMILESCOc1ccc(Cn2nc(C)ccc2=O)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H25BN2O4/c1-13-7-10-17(23)22(21-13)12-14-8-9-16(24-6)15(11-14)20-25-18(2,3)19(4,5)26-20/h7-11H,12H2,1-6H3
InChIKeySSHVLENFNSDYGE-UHFFFAOYSA-N
XLogP1.91
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 58120060
2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
CID 123532622
2-amino-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid
CID 175221640
6-[(3-methyl-6-oxopyridazin-1-yl)methyl]-1,3-dihydroindol-2-one
CID 158576176
2-[(3-cyclopentylphenyl)methyl]-6-methylpyridazin-3-one
CID 173107153
5-methoxy-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
CID 86703229
2-[5-(cycloheptyloxymethyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249685
3,5-dichloro-4-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenol
CID 169189132
2-[(4-chloro-3-nitrophenyl)methyl]-6-methylpyridazin-3-one
CID 62923890
2-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylpyrazol-3-amine
CID 65096517
2-[5-[(3,4-dimethylcyclohexyl)oxymethyl]-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249705
4-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
CID 138958564

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-methylpyridazin-3-one (CID 113249602) is 2-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-methylpyridazin-3-one is COc1ccc(Cn2nc(C)ccc2=O)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-methylpyridazin-3-one?
The InChIKey is SSHVLENFNSDYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BN2O4/c1-13-7-10-17(23)22(21-13)12-14-8-9-16(24-6)15(11-14)20-25-18(2,3)19(4,5)26-20/h7-11H,12H2,1-6H3.
What are the key properties of 2-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-methylpyridazin-3-one?
2-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-methylpyridazin-3-one has a molecular weight of 356.23 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 113249602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).