bromomethane;3-methylpyridine;pyridin-3-ylboronic acid

C12H16BBrN2O2 — CID 159846094

IUPACbromomethane;3-methylpyridine;pyridin-3-ylboronic acid
SMILESCBr.Cc1cccnc1.OB(O)c1cccnc1
InChIInChI=1S/C6H7N.C5H6BNO2.CH3Br/c1-6-3-2-4-7-5-6;8-6(9)5-2-1-3-7-4-5;1-2/h2-5H,1H3;1-4,8-9H;1H3
InChIKeyNPHYUUJMEAKYIT-UHFFFAOYSA-N
MW310.99 g/mol
LogP1.16
Rot. Bonds1

About bromomethane;3-methylpyridine;pyridin-3-ylboronic acid

bromomethane;3-methylpyridine;pyridin-3-ylboronic acid (PubChem CID 159846094) has the molecular formula C12H16BBrN2O2 and a molecular weight of 310.99 g/mol. Its IUPAC name is bromomethane;3-methylpyridine;pyridin-3-ylboronic acid.

Molecular Properties

Compound Namebromomethane;3-methylpyridine;pyridin-3-ylboronic acid
PubChem CID159846094
Molecular FormulaC12H16BBrN2O2
Molecular Weight310.99 g/mol
Exact Mass310.05
IUPAC Namebromomethane;3-methylpyridine;pyridin-3-ylboronic acid
SMILESCBr.Cc1cccnc1.OB(O)c1cccnc1
InChIInChI=1S/C6H7N.C5H6BNO2.CH3Br/c1-6-3-2-4-7-5-6;8-6(9)5-2-1-3-7-4-5;1-2/h2-5H,1H3;1-4,8-9H;1H3
InChIKeyNPHYUUJMEAKYIT-UHFFFAOYSA-N
XLogP1.16
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.99
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bromomethane;3-methylpyridine;pyridin-3-ylboronic acid?
The IUPAC name of bromomethane;3-methylpyridine;pyridin-3-ylboronic acid (CID 159846094) is bromomethane;3-methylpyridine;pyridin-3-ylboronic acid.
What is the SMILES notation for bromomethane;3-methylpyridine;pyridin-3-ylboronic acid?
The canonical SMILES for bromomethane;3-methylpyridine;pyridin-3-ylboronic acid is CBr.Cc1cccnc1.OB(O)c1cccnc1.
What is the InChIKey of bromomethane;3-methylpyridine;pyridin-3-ylboronic acid?
The InChIKey is NPHYUUJMEAKYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.C5H6BNO2.CH3Br/c1-6-3-2-4-7-5-6;8-6(9)5-2-1-3-7-4-5;1-2/h2-5H,1H3;1-4,8-9H;1H3.
What are the key properties of bromomethane;3-methylpyridine;pyridin-3-ylboronic acid?
bromomethane;3-methylpyridine;pyridin-3-ylboronic acid has a molecular weight of 310.99 g/mol, XLogP of 1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;3-methylpyridine;pyridin-3-ylboronic acid is sourced from PubChem (CID 159846094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).