CID 59248881

C6H6BNO — CID 59248881

IUPAC—
SMILES[B]c1ccc(OC)nc1
InChIInChI=1S/C6H6BNO/c1-9-6-3-2-5(7)4-8-6/h2-4H,1H3
InChIKeyCUSPMJDCKGYURA-UHFFFAOYSA-N
MW118.93 g/mol
LogP-0.12
Rot. Bonds1

About CID 59248881

CID 59248881 (PubChem CID 59248881) has the molecular formula C6H6BNO and a molecular weight of 118.93 g/mol.

Molecular Properties

Compound NameCID 59248881
PubChem CID59248881
Molecular FormulaC6H6BNO
Molecular Weight118.93 g/mol
Exact Mass119.05
IUPAC Name—
SMILES[B]c1ccc(OC)nc1
InChIInChI=1S/C6H6BNO/c1-9-6-3-2-5(7)4-8-6/h2-4H,1H3
InChIKeyCUSPMJDCKGYURA-UHFFFAOYSA-N
XLogP-0.12
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.93
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-methoxypyridine
CID 2734895
CID 153370821
CID 153370821
6-methoxypyridine-3-carbaldehyde
CID 3364576
CID 123670309
CID 123670309
(6-methoxy-3-pyridinyl)hydrazine;hydrochloride
CID 23090203
5-(4-iodophenyl)-2-methoxypyridine
CID 121329970
3-methoxy-6-(6-methoxy-3-pyridinyl)pyridazine
CID 24851547
2-methoxy-5-methylsulfonylpyridine
CID 13433434
bis(6-methoxy-3-pyridinyl)methanol;ethane
CID 145185177
CID 88855620
CID 88855620
2-methoxy-5-pentan-3-ylpyridine
CID 123545685
6-methoxypyridine-3-carboxylate
CID 7060527

Frequently Asked Questions

What is the IUPAC name of CID 59248881?
The IUPAC name of CID 59248881 (CID 59248881) is not available.
What is the SMILES notation for CID 59248881?
The canonical SMILES for CID 59248881 is [B]c1ccc(OC)nc1.
What is the InChIKey of CID 59248881?
The InChIKey is CUSPMJDCKGYURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BNO/c1-9-6-3-2-5(7)4-8-6/h2-4H,1H3.
What are the key properties of CID 59248881?
CID 59248881 has a molecular weight of 118.93 g/mol, XLogP of -0.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59248881 is sourced from PubChem (CID 59248881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).