CID 12533777

C6H6BNO2 — CID 12533777

IUPAC—
SMILES[B]C(=O)O.c1ccncc1
InChIInChI=1S/C5H5N.CHBO2/c1-2-4-6-5-3-1;2-1(3)4/h1-5H;(H,3,4)
InChIKeyGMQBSRXKGHUFLS-UHFFFAOYSA-N
MW134.93 g/mol
LogP0.91
Rot. Bonds

About CID 12533777

CID 12533777 (PubChem CID 12533777) has the molecular formula C6H6BNO2 and a molecular weight of 134.93 g/mol.

Molecular Properties

Compound NameCID 12533777
PubChem CID12533777
Molecular FormulaC6H6BNO2
Molecular Weight134.93 g/mol
Exact Mass135.05
IUPAC Name—
SMILES[B]C(=O)O.c1ccncc1
InChIInChI=1S/C5H5N.CHBO2/c1-2-4-6-5-3-1;2-1(3)4/h1-5H;(H,3,4)
InChIKeyGMQBSRXKGHUFLS-UHFFFAOYSA-N
XLogP0.91
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.93
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Pyridine
CID 1049
3-Methylpyridine
CID 7970
4-Vinylpyridine
CID 7502
2-Methylpyridine
CID 7975
2-Vinylpyridine
CID 7521
Pyridine N-Oxide
CID 12753
Dipyridinium dichromate
CID 159879
Pyridine-D5
CID 558519
3-Vinylpyridine
CID 14272
4-Pyridinealdoxime
CID 135460230
syn-2-Pyridinealdoxime
CID 135423666
Pyridinium chloride
CID 10176127

Frequently Asked Questions

What is the IUPAC name of CID 12533777?
The IUPAC name of CID 12533777 (CID 12533777) is not available.
What is the SMILES notation for CID 12533777?
The canonical SMILES for CID 12533777 is [B]C(=O)O.c1ccncc1.
What is the InChIKey of CID 12533777?
The InChIKey is GMQBSRXKGHUFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.CHBO2/c1-2-4-6-5-3-1;2-1(3)4/h1-5H;(H,3,4).
What are the key properties of CID 12533777?
CID 12533777 has a molecular weight of 134.93 g/mol, XLogP of 0.91, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 12533777 is sourced from PubChem (CID 12533777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).