[4-methoxy-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid

C14H16BNO4 — CID 63172385

IUPAC[4-methoxy-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid
SMILESCOc1ccc(B(O)O)cc1Cn1cccc(C)c1=O
InChIInChI=1S/C14H16BNO4/c1-10-4-3-7-16(14(10)17)9-11-8-12(15(18)19)5-6-13(11)20-2/h3-8,18-19H,9H2,1-2H3
InChIKeyMDTHKAOJUOERJC-UHFFFAOYSA-N
MW273.10 g/mol
LogP-0.11
Rot. Bonds4

About [4-methoxy-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid

[4-methoxy-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid (PubChem CID 63172385) has the molecular formula C14H16BNO4 and a molecular weight of 273.10 g/mol. Its IUPAC name is [4-methoxy-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-methoxy-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid
PubChem CID63172385
Molecular FormulaC14H16BNO4
Molecular Weight273.10 g/mol
Exact Mass273.12
IUPAC Name[4-methoxy-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid
SMILESCOc1ccc(B(O)O)cc1Cn1cccc(C)c1=O
InChIInChI=1S/C14H16BNO4/c1-10-4-3-7-16(14(10)17)9-11-8-12(15(18)19)5-6-13(11)20-2/h3-8,18-19H,9H2,1-2H3
InChIKeyMDTHKAOJUOERJC-UHFFFAOYSA-N
XLogP-0.11
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.10
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [4-methoxy-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid?
The IUPAC name of [4-methoxy-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid (CID 63172385) is [4-methoxy-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid.
What is the SMILES notation for [4-methoxy-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid?
The canonical SMILES for [4-methoxy-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid is COc1ccc(B(O)O)cc1Cn1cccc(C)c1=O.
What is the InChIKey of [4-methoxy-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid?
The InChIKey is MDTHKAOJUOERJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BNO4/c1-10-4-3-7-16(14(10)17)9-11-8-12(15(18)19)5-6-13(11)20-2/h3-8,18-19H,9H2,1-2H3.
What are the key properties of [4-methoxy-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid?
[4-methoxy-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid has a molecular weight of 273.10 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid is sourced from PubChem (CID 63172385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).