CID 67486346

C12H14B3N2O6 — CID 67486346

IUPAC—
SMILESCOc1ccncc1B(O)O[B]OB(O)c1cnccc1OC
InChIInChI=1S/C12H14B3N2O6/c1-20-11-3-5-16-7-9(11)14(18)22-13-23-15(19)10-8-17-6-4-12(10)21-2/h3-8,18-19H,1-2H3
InChIKeyYAHYEVAZHZJFKT-UHFFFAOYSA-N
MW314.69 g/mol
LogP-1.86
Rot. Bonds8

About CID 67486346

CID 67486346 (PubChem CID 67486346) has the molecular formula C12H14B3N2O6 and a molecular weight of 314.69 g/mol.

Molecular Properties

Compound NameCID 67486346
PubChem CID67486346
Molecular FormulaC12H14B3N2O6
Molecular Weight314.69 g/mol
Exact Mass315.11
IUPAC Name—
SMILESCOc1ccncc1B(O)O[B]OB(O)c1cnccc1OC
InChIInChI=1S/C12H14B3N2O6/c1-20-11-3-5-16-7-9(11)14(18)22-13-23-15(19)10-8-17-6-4-12(10)21-2/h3-8,18-19H,1-2H3
InChIKeyYAHYEVAZHZJFKT-UHFFFAOYSA-N
XLogP-1.86
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.69
LogP ≤ 5-1.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-Methoxypyridine N-oxide
CID 70743
3-Iodo-4-methoxypyridine
CID 902131
4-Methoxypyridine
CID 69278
4-Ethoxypyridine
CID 141781
2-Fluoro-4-methoxypyridine
CID 21464361
4-Methoxypyridine N-oxide hydrate
CID 16212293
Pyridinium, 4-methoxy-1-methyl-
CID 181751
4-Ethenoxypyridine
CID 15102885
4-Methoxypyridine-3-boronic acid
CID 2762556
4-Methoxy-3-methylpyridine
CID 4737766
4-Methoxypyridine-3-boronic acid monohydrate
CID 44119671
3-Ethenyl-4-methoxypyridine
CID 56972695

Frequently Asked Questions

What is the IUPAC name of CID 67486346?
The IUPAC name of CID 67486346 (CID 67486346) is not available.
What is the SMILES notation for CID 67486346?
The canonical SMILES for CID 67486346 is COc1ccncc1B(O)O[B]OB(O)c1cnccc1OC.
What is the InChIKey of CID 67486346?
The InChIKey is YAHYEVAZHZJFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14B3N2O6/c1-20-11-3-5-16-7-9(11)14(18)22-13-23-15(19)10-8-17-6-4-12(10)21-2/h3-8,18-19H,1-2H3.
What are the key properties of CID 67486346?
CID 67486346 has a molecular weight of 314.69 g/mol, XLogP of -1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67486346 is sourced from PubChem (CID 67486346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).