[1-[(4-chloro-3-ethylphenyl)methyl]-2-oxo-4-pyridinyl]boronic acid

C14H15BClNO3 — CID 145311859

IUPAC[1-[(4-chloro-3-ethylphenyl)methyl]-2-oxo-4-pyridinyl]boronic acid
SMILESCCc1cc(Cn2ccc(B(O)O)cc2=O)ccc1Cl
InChIInChI=1S/C14H15BClNO3/c1-2-11-7-10(3-4-13(11)16)9-17-6-5-12(15(19)20)8-14(17)18/h3-8,19-20H,2,9H2,1H3
InChIKeyGCCRFXSZDJUGKV-UHFFFAOYSA-N
MW291.54 g/mol
LogP0.79
Rot. Bonds4

About [1-[(4-chloro-3-ethylphenyl)methyl]-2-oxo-4-pyridinyl]boronic acid

[1-[(4-chloro-3-ethylphenyl)methyl]-2-oxo-4-pyridinyl]boronic acid (PubChem CID 145311859) has the molecular formula C14H15BClNO3 and a molecular weight of 291.54 g/mol. Its IUPAC name is [1-[(4-chloro-3-ethylphenyl)methyl]-2-oxo-4-pyridinyl]boronic acid.

Molecular Properties

Compound Name[1-[(4-chloro-3-ethylphenyl)methyl]-2-oxo-4-pyridinyl]boronic acid
PubChem CID145311859
Molecular FormulaC14H15BClNO3
Molecular Weight291.54 g/mol
Exact Mass291.08
IUPAC Name[1-[(4-chloro-3-ethylphenyl)methyl]-2-oxo-4-pyridinyl]boronic acid
SMILESCCc1cc(Cn2ccc(B(O)O)cc2=O)ccc1Cl
InChIInChI=1S/C14H15BClNO3/c1-2-11-7-10(3-4-13(11)16)9-17-6-5-12(15(19)20)8-14(17)18/h3-8,19-20H,2,9H2,1H3
InChIKeyGCCRFXSZDJUGKV-UHFFFAOYSA-N
XLogP0.79
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.54
LogP ≤ 50.79
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 [1-[(4-chloro-3-ethylphenyl)methyl]-2-oxo-4-pyridinyl]boronic acid?
The IUPAC name of [1-[(4-chloro-3-ethylphenyl)methyl]-2-oxo-4-pyridinyl]boronic acid (CID 145311859) is [1-[(4-chloro-3-ethylphenyl)methyl]-2-oxo-4-pyridinyl]boronic acid.
What is the SMILES notation for [1-[(4-chloro-3-ethylphenyl)methyl]-2-oxo-4-pyridinyl]boronic acid?
The canonical SMILES for [1-[(4-chloro-3-ethylphenyl)methyl]-2-oxo-4-pyridinyl]boronic acid is CCc1cc(Cn2ccc(B(O)O)cc2=O)ccc1Cl.
What is the InChIKey of [1-[(4-chloro-3-ethylphenyl)methyl]-2-oxo-4-pyridinyl]boronic acid?
The InChIKey is GCCRFXSZDJUGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BClNO3/c1-2-11-7-10(3-4-13(11)16)9-17-6-5-12(15(19)20)8-14(17)18/h3-8,19-20H,2,9H2,1H3.
What are the key properties of [1-[(4-chloro-3-ethylphenyl)methyl]-2-oxo-4-pyridinyl]boronic acid?
[1-[(4-chloro-3-ethylphenyl)methyl]-2-oxo-4-pyridinyl]boronic acid has a molecular weight of 291.54 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chloro-3-ethylphenyl)methyl]-2-oxo-4-pyridinyl]boronic acid is sourced from PubChem (CID 145311859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).