1-[2-(bromomethyl)butyl]-3-methylpyridin-2-one

C11H16BrNO — CID 64995196

IUPAC1-[2-(bromomethyl)butyl]-3-methylpyridin-2-one
SMILESCCC(CBr)Cn1cccc(C)c1=O
InChIInChI=1S/C11H16BrNO/c1-3-10(7-12)8-13-6-4-5-9(2)11(13)14/h4-6,10H,3,7-8H2,1-2H3
InChIKeyUZZORAAIALMDMU-UHFFFAOYSA-N
MW258.16 g/mol
LogP2.58
Rot. Bonds4

About 1-[2-(bromomethyl)butyl]-3-methylpyridin-2-one

1-[2-(bromomethyl)butyl]-3-methylpyridin-2-one (PubChem CID 64995196) has the molecular formula C11H16BrNO and a molecular weight of 258.16 g/mol. Its IUPAC name is 1-[2-(bromomethyl)butyl]-3-methylpyridin-2-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)butyl]-3-methylpyridin-2-one
PubChem CID64995196
Molecular FormulaC11H16BrNO
Molecular Weight258.16 g/mol
Exact Mass257.04
IUPAC Name1-[2-(bromomethyl)butyl]-3-methylpyridin-2-one
SMILESCCC(CBr)Cn1cccc(C)c1=O
InChIInChI=1S/C11H16BrNO/c1-3-10(7-12)8-13-6-4-5-9(2)11(13)14/h4-6,10H,3,7-8H2,1-2H3
InChIKeyUZZORAAIALMDMU-UHFFFAOYSA-N
XLogP2.58
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[2-(bromomethyl)butyl]-3-methylpyridin-2-one?
The IUPAC name of 1-[2-(bromomethyl)butyl]-3-methylpyridin-2-one (CID 64995196) is 1-[2-(bromomethyl)butyl]-3-methylpyridin-2-one.
What is the SMILES notation for 1-[2-(bromomethyl)butyl]-3-methylpyridin-2-one?
The canonical SMILES for 1-[2-(bromomethyl)butyl]-3-methylpyridin-2-one is CCC(CBr)Cn1cccc(C)c1=O.
What is the InChIKey of 1-[2-(bromomethyl)butyl]-3-methylpyridin-2-one?
The InChIKey is UZZORAAIALMDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO/c1-3-10(7-12)8-13-6-4-5-9(2)11(13)14/h4-6,10H,3,7-8H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)butyl]-3-methylpyridin-2-one?
1-[2-(bromomethyl)butyl]-3-methylpyridin-2-one has a molecular weight of 258.16 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)butyl]-3-methylpyridin-2-one is sourced from PubChem (CID 64995196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).