CID 172517050

C11H9BNO2 — CID 172517050

IUPAC—
SMILESO[B]Oc1ccccc1-c1cccnc1
InChIInChI=1S/C11H9BNO2/c14-12-15-11-6-2-1-5-10(11)9-4-3-7-13-8-9/h1-8,14H
InChIKeyYXPMXIZJUOUWMV-UHFFFAOYSA-N
MW198.01 g/mol
LogP1.65
Rot. Bonds3

About CID 172517050

CID 172517050 (PubChem CID 172517050) has the molecular formula C11H9BNO2 and a molecular weight of 198.01 g/mol.

Molecular Properties

Compound NameCID 172517050
PubChem CID172517050
Molecular FormulaC11H9BNO2
Molecular Weight198.01 g/mol
Exact Mass198.07
IUPAC Name—
SMILESO[B]Oc1ccccc1-c1cccnc1
InChIInChI=1S/C11H9BNO2/c14-12-15-11-6-2-1-5-10(11)9-4-3-7-13-8-9/h1-8,14H
InChIKeyYXPMXIZJUOUWMV-UHFFFAOYSA-N
XLogP1.65
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.01
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyphenyl)pyridine
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CID 140826858
CID 140826858
3-[2-(2-methoxyethoxy)phenyl]pyridine
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3-(5-pyridin-3-ylnaphthalen-1-yl)pyridine
CID 169050404
3-(2-methylphenyl)pyridine
CID 4133191
3-(2,3-dimethoxyphenyl)pyridine
CID 22001178
CID 147291067
CID 147291067
3-(2,5-dimethoxy-4-pyridin-3-ylphenyl)pyridine
CID 156631933
3-(2-methoxy-3-pyridin-3-ylphenyl)pyridine
CID 46316374
bis(2-pyridin-3-ylphenyl)methanone
CID 70483268
3-(2-methyl-3-phenylphenyl)pyridine
CID 91046767
N,N-dimethyl-1-(2-pyridin-3-ylphenyl)methanamine
CID 90921130

Frequently Asked Questions

What is the IUPAC name of CID 172517050?
The IUPAC name of CID 172517050 (CID 172517050) is not available.
What is the SMILES notation for CID 172517050?
The canonical SMILES for CID 172517050 is O[B]Oc1ccccc1-c1cccnc1.
What is the InChIKey of CID 172517050?
The InChIKey is YXPMXIZJUOUWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BNO2/c14-12-15-11-6-2-1-5-10(11)9-4-3-7-13-8-9/h1-8,14H.
What are the key properties of CID 172517050?
CID 172517050 has a molecular weight of 198.01 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172517050 is sourced from PubChem (CID 172517050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).