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

C6H6BrNO — CID 54378355

IUPAC3-(bromomethyl)-1H-pyridin-2-one
SMILESO=c1[nH]cccc1CBr
InChIInChI=1S/C6H6BrNO/c7-4-5-2-1-3-8-6(5)9/h1-3H,4H2,(H,8,9)
InChIKeyUYDXANUHVUXGHK-UHFFFAOYSA-N
MW188.02 g/mol
LogP1.27
Rot. Bonds1

About 3-(bromomethyl)-1H-pyridin-2-one

3-(bromomethyl)-1H-pyridin-2-one (PubChem CID 54378355) has the molecular formula C6H6BrNO and a molecular weight of 188.02 g/mol. Its IUPAC name is 3-(bromomethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(bromomethyl)-1H-pyridin-2-one
PubChem CID54378355
Molecular FormulaC6H6BrNO
Molecular Weight188.02 g/mol
Exact Mass186.96
IUPAC Name3-(bromomethyl)-1H-pyridin-2-one
SMILESO=c1[nH]cccc1CBr
InChIInChI=1S/C6H6BrNO/c7-4-5-2-1-3-8-6(5)9/h1-3H,4H2,(H,8,9)
InChIKeyUYDXANUHVUXGHK-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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Related Compounds

2-Hydroxy-3-methylpyridine
CID 70481
3-Bromo-2-hydroxypyridine
CID 818549
5-Bromo-2-hydroxy-3-methylpyridine
CID 285436
Nicotinamide, N(sup 1)-2'-bromoethyldihydro-
CID 116242
4-Bromo-3-methylpyridin-2-ol
CID 54122314
3-Ethenylpyridin-2(1H)-one
CID 9942142
Methyl hydroxypyridine hydrochloride
CID 129761686
3-(Aminomethyl)-5-bromopyridin-2-OL
CID 53417242
3-(fluoromethyl)-1H-pyridin-2-one
CID 91151147
3-Bromomethyl-2-hydroxy-4-(trifluoromethyl)pyridine
CID 118704140
4-Bromomethyl-2-hydroxy-3-(trifluoromethyl)pyridine
CID 118704143
4-(Bromomethyl)-3-(difluoromethyl)pyridin-2-ol
CID 118841118

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1H-pyridin-2-one?
The IUPAC name of 3-(bromomethyl)-1H-pyridin-2-one (CID 54378355) is 3-(bromomethyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-(bromomethyl)-1H-pyridin-2-one?
The canonical SMILES for 3-(bromomethyl)-1H-pyridin-2-one is O=c1[nH]cccc1CBr.
What is the InChIKey of 3-(bromomethyl)-1H-pyridin-2-one?
The InChIKey is UYDXANUHVUXGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO/c7-4-5-2-1-3-8-6(5)9/h1-3H,4H2,(H,8,9).
What are the key properties of 3-(bromomethyl)-1H-pyridin-2-one?
3-(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 3-(bromomethyl)-1H-pyridin-2-one is sourced from PubChem (CID 54378355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).