6-(bromomethyl)-1H-pyridin-2-one

C6H6BrNO — CID 57475486

IUPAC6-(bromomethyl)-1H-pyridin-2-one
SMILESO=c1cccc(CBr)[nH]1
InChIInChI=1S/C6H6BrNO/c7-4-5-2-1-3-6(9)8-5/h1-3H,4H2,(H,8,9)
InChIKeyXDNZRWSDASMRLU-UHFFFAOYSA-N
MW188.02 g/mol
LogP1.27
Rot. Bonds1

About 6-(bromomethyl)-1H-pyridin-2-one

6-(bromomethyl)-1H-pyridin-2-one (PubChem CID 57475486) has the molecular formula C6H6BrNO and a molecular weight of 188.02 g/mol. Its IUPAC name is 6-(bromomethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name6-(bromomethyl)-1H-pyridin-2-one
PubChem CID57475486
Molecular FormulaC6H6BrNO
Molecular Weight188.02 g/mol
Exact Mass186.96
IUPAC Name6-(bromomethyl)-1H-pyridin-2-one
SMILESO=c1cccc(CBr)[nH]1
InChIInChI=1S/C6H6BrNO/c7-4-5-2-1-3-6(9)8-5/h1-3H,4H2,(H,8,9)
InChIKeyXDNZRWSDASMRLU-UHFFFAOYSA-N
XLogP1.27
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.02
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-1H-pyridin-2-one?
The IUPAC name of 6-(bromomethyl)-1H-pyridin-2-one (CID 57475486) is 6-(bromomethyl)-1H-pyridin-2-one.
What is the SMILES notation for 6-(bromomethyl)-1H-pyridin-2-one?
The canonical SMILES for 6-(bromomethyl)-1H-pyridin-2-one is O=c1cccc(CBr)[nH]1.
What is the InChIKey of 6-(bromomethyl)-1H-pyridin-2-one?
The InChIKey is XDNZRWSDASMRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO/c7-4-5-2-1-3-6(9)8-5/h1-3H,4H2,(H,8,9).
What are the key properties of 6-(bromomethyl)-1H-pyridin-2-one?
6-(bromomethyl)-1H-pyridin-2-one has a molecular weight of 188.02 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-1H-pyridin-2-one is sourced from PubChem (CID 57475486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).