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

C13H14BNO3 — CID 62962134

IUPAC[4-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid
SMILESCc1ccn(Cc2ccc(B(O)O)cc2)c(=O)c1
InChIInChI=1S/C13H14BNO3/c1-10-6-7-15(13(16)8-10)9-11-2-4-12(5-3-11)14(17)18/h2-8,17-18H,9H2,1H3
InChIKeyWMMBBUSXLXWKBF-UHFFFAOYSA-N
MW243.07 g/mol
LogP-0.12
Rot. Bonds3

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

[4-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid (PubChem CID 62962134) has the molecular formula C13H14BNO3 and a molecular weight of 243.07 g/mol. Its IUPAC name is [4-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid
PubChem CID62962134
Molecular FormulaC13H14BNO3
Molecular Weight243.07 g/mol
Exact Mass243.11
IUPAC Name[4-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid
SMILESCc1ccn(Cc2ccc(B(O)O)cc2)c(=O)c1
InChIInChI=1S/C13H14BNO3/c1-10-6-7-15(13(16)8-10)9-11-2-4-12(5-3-11)14(17)18/h2-8,17-18H,9H2,1H3
InChIKeyWMMBBUSXLXWKBF-UHFFFAOYSA-N
XLogP-0.12
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.07
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid?
The IUPAC name of [4-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid (CID 62962134) is [4-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid?
The canonical SMILES for [4-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid is Cc1ccn(Cc2ccc(B(O)O)cc2)c(=O)c1.
What is the InChIKey of [4-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid?
The InChIKey is WMMBBUSXLXWKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BNO3/c1-10-6-7-15(13(16)8-10)9-11-2-4-12(5-3-11)14(17)18/h2-8,17-18H,9H2,1H3.
What are the key properties of [4-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid?
[4-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid has a molecular weight of 243.07 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid is sourced from PubChem (CID 62962134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).