[2-methoxy-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]phenyl]boronic acid

C12H15BN2O4 — CID 80582060

IUPAC[2-methoxy-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]phenyl]boronic acid
SMILESCOc1ccc(Cn2ccn(C)c2=O)cc1B(O)O
InChIInChI=1S/C12H15BN2O4/c1-14-5-6-15(12(14)16)8-9-3-4-11(19-2)10(7-9)13(17)18/h3-7,17-18H,8H2,1-2H3
InChIKeyUQYZMUGBVOTUSR-UHFFFAOYSA-N
MW262.07 g/mol
LogP-1.08
Rot. Bonds4

About [2-methoxy-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]phenyl]boronic acid

[2-methoxy-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]phenyl]boronic acid (PubChem CID 80582060) has the molecular formula C12H15BN2O4 and a molecular weight of 262.07 g/mol. Its IUPAC name is [2-methoxy-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-methoxy-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]phenyl]boronic acid
PubChem CID80582060
Molecular FormulaC12H15BN2O4
Molecular Weight262.07 g/mol
Exact Mass262.11
IUPAC Name[2-methoxy-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]phenyl]boronic acid
SMILESCOc1ccc(Cn2ccn(C)c2=O)cc1B(O)O
InChIInChI=1S/C12H15BN2O4/c1-14-5-6-15(12(14)16)8-9-3-4-11(19-2)10(7-9)13(17)18/h3-7,17-18H,8H2,1-2H3
InChIKeyUQYZMUGBVOTUSR-UHFFFAOYSA-N
XLogP-1.08
TPSA76.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.07
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]-3-methylimidazol-2-one
CID 80583236
1-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methylimidazol-2-one
CID 80582104
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylimidazol-2-one
CID 19603658
[5-(bromomethyl)-2-methoxyphenyl]boronic acid
CID 100973715
[2-methoxy-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid
CID 64599663
2-fluoro-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzonitrile
CID 107882041
1-ethyl-3-[(4-methoxy-3-nitrophenyl)methyl]imidazol-2-one
CID 116624304
1-[(3-bromo-4-methoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 82901962
1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-one
CID 116624448
[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]boronic acid
CID 90360455
3-borono-4-methoxybenzoic acid
CID 42614541
1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 28516966

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]phenyl]boronic acid?
The IUPAC name of [2-methoxy-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]phenyl]boronic acid (CID 80582060) is [2-methoxy-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [2-methoxy-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [2-methoxy-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]phenyl]boronic acid is COc1ccc(Cn2ccn(C)c2=O)cc1B(O)O.
What is the InChIKey of [2-methoxy-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]phenyl]boronic acid?
The InChIKey is UQYZMUGBVOTUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BN2O4/c1-14-5-6-15(12(14)16)8-9-3-4-11(19-2)10(7-9)13(17)18/h3-7,17-18H,8H2,1-2H3.
What are the key properties of [2-methoxy-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]phenyl]boronic acid?
[2-methoxy-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]phenyl]boronic acid has a molecular weight of 262.07 g/mol, XLogP of -1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 80582060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).