[2-[(2-cyano-3-pyridinyl)methoxy]-5-methoxyphenyl]boronic acid

C14H13BN2O4 — CID 104706075

IUPAC[2-[(2-cyano-3-pyridinyl)methoxy]-5-methoxyphenyl]boronic acid
SMILESCOc1ccc(OCc2cccnc2C#N)c(B(O)O)c1
InChIInChI=1S/C14H13BN2O4/c1-20-11-4-5-14(12(7-11)15(18)19)21-9-10-3-2-6-17-13(10)8-16/h2-7,18-19H,9H2,1H3
InChIKeyXHIDWWQGFJMREM-UHFFFAOYSA-N
MW284.08 g/mol
LogP0.22
Rot. Bonds5

About [2-[(2-cyano-3-pyridinyl)methoxy]-5-methoxyphenyl]boronic acid

[2-[(2-cyano-3-pyridinyl)methoxy]-5-methoxyphenyl]boronic acid (PubChem CID 104706075) has the molecular formula C14H13BN2O4 and a molecular weight of 284.08 g/mol. Its IUPAC name is [2-[(2-cyano-3-pyridinyl)methoxy]-5-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[2-[(2-cyano-3-pyridinyl)methoxy]-5-methoxyphenyl]boronic acid
PubChem CID104706075
Molecular FormulaC14H13BN2O4
Molecular Weight284.08 g/mol
Exact Mass284.10
IUPAC Name[2-[(2-cyano-3-pyridinyl)methoxy]-5-methoxyphenyl]boronic acid
SMILESCOc1ccc(OCc2cccnc2C#N)c(B(O)O)c1
InChIInChI=1S/C14H13BN2O4/c1-20-11-4-5-14(12(7-11)15(18)19)21-9-10-3-2-6-17-13(10)8-16/h2-7,18-19H,9H2,1H3
InChIKeyXHIDWWQGFJMREM-UHFFFAOYSA-N
XLogP0.22
TPSA95.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.08
LogP ≤ 50.22
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

3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]pyridine-2-carbonitrile
CID 62893586
[4-[(2-cyano-3-pyridinyl)methoxy]-2-fluorophenyl]boronic acid
CID 65203522
3-[(3-hydroxynaphthalen-2-yl)oxymethyl]pyridine-2-carbonitrile
CID 62894437
3-[(2-acetyl-5-bromophenoxy)methyl]pyridine-2-carbonitrile
CID 102948082
[5-methoxy-2-(methoxymethoxy)phenyl]boronic acid
CID 112694276
3-[[2-(aminomethyl)-4-methylphenoxy]methyl]pyridine-2-carbonitrile
CID 55205880
3-[[2-(bromomethyl)-4-methylphenoxy]methyl]pyridine-2-carbonitrile
CID 55200531
4-amino-2-[(2-cyano-3-pyridinyl)methoxy]benzoic acid
CID 106954817
3-[(2-methylpropan-2-yl)oxymethyl]pyridine-2-carbonitrile
CID 62919079
3-[[4-methyl-2-(methylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 63323490
3-[(4-fluorophenoxy)methyl]pyridine-2-carbonitrile
CID 10036717
3-[(4-aminophenoxy)methyl]pyridine-2-carbonitrile
CID 62889971

Frequently Asked Questions

What is the IUPAC name of [2-[(2-cyano-3-pyridinyl)methoxy]-5-methoxyphenyl]boronic acid?
The IUPAC name of [2-[(2-cyano-3-pyridinyl)methoxy]-5-methoxyphenyl]boronic acid (CID 104706075) is [2-[(2-cyano-3-pyridinyl)methoxy]-5-methoxyphenyl]boronic acid.
What is the SMILES notation for [2-[(2-cyano-3-pyridinyl)methoxy]-5-methoxyphenyl]boronic acid?
The canonical SMILES for [2-[(2-cyano-3-pyridinyl)methoxy]-5-methoxyphenyl]boronic acid is COc1ccc(OCc2cccnc2C#N)c(B(O)O)c1.
What is the InChIKey of [2-[(2-cyano-3-pyridinyl)methoxy]-5-methoxyphenyl]boronic acid?
The InChIKey is XHIDWWQGFJMREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BN2O4/c1-20-11-4-5-14(12(7-11)15(18)19)21-9-10-3-2-6-17-13(10)8-16/h2-7,18-19H,9H2,1H3.
What are the key properties of [2-[(2-cyano-3-pyridinyl)methoxy]-5-methoxyphenyl]boronic acid?
[2-[(2-cyano-3-pyridinyl)methoxy]-5-methoxyphenyl]boronic acid has a molecular weight of 284.08 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-cyano-3-pyridinyl)methoxy]-5-methoxyphenyl]boronic acid is sourced from PubChem (CID 104706075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).