3-(bromomethyl)-1-butyl-6-methylpyridin-2-one

C11H16BrNO — CID 82525141

IUPAC3-(bromomethyl)-1-butyl-6-methylpyridin-2-one
SMILESCCCCn1c(C)ccc(CBr)c1=O
InChIInChI=1S/C11H16BrNO/c1-3-4-7-13-9(2)5-6-10(8-12)11(13)14/h5-6H,3-4,7-8H2,1-2H3
InChIKeyOBKJBGCTBGRWPO-UHFFFAOYSA-N
MW258.16 g/mol
LogP2.85
Rot. Bonds4

About 3-(bromomethyl)-1-butyl-6-methylpyridin-2-one

3-(bromomethyl)-1-butyl-6-methylpyridin-2-one (PubChem CID 82525141) has the molecular formula C11H16BrNO and a molecular weight of 258.16 g/mol. Its IUPAC name is 3-(bromomethyl)-1-butyl-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-(bromomethyl)-1-butyl-6-methylpyridin-2-one
PubChem CID82525141
Molecular FormulaC11H16BrNO
Molecular Weight258.16 g/mol
Exact Mass257.04
IUPAC Name3-(bromomethyl)-1-butyl-6-methylpyridin-2-one
SMILESCCCCn1c(C)ccc(CBr)c1=O
InChIInChI=1S/C11H16BrNO/c1-3-4-7-13-9(2)5-6-10(8-12)11(13)14/h5-6H,3-4,7-8H2,1-2H3
InChIKeyOBKJBGCTBGRWPO-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-1-butyl-6-tert-butylpyridin-2-one
CID 82523700
1-butyl-6-methyl-3-(propylaminomethyl)pyridin-2-one
CID 82525151
3-[(butan-2-ylamino)methyl]-1-butyl-6-methylpyridin-2-one
CID 82525147
2-(6-methyl-2-oxo-1-propyl-3-pyridinyl)acetic acid
CID 82525356
3-(aminomethyl)-1-(2-butoxyethyl)-6-methylpyridin-2-one
CID 107073114
3-(butylaminomethyl)-1-(3-methoxypropyl)-6-methylpyridin-2-one
CID 82524753
3-(ethylaminomethyl)-6-methyl-1-propylpyridin-2-one
CID 82525370
3-(bromomethyl)-6-methyl-1-propan-2-ylpyridin-2-one
CID 82525286
3-[(butan-2-ylamino)methyl]-6-methyl-1-propylpyridin-2-one
CID 82525364
3-acetyl-6-methyl-1-nonylpyridin-2-one
CID 82064801
1-butyl-5-methylpyrrole-2-carbaldehyde
CID 30030197
3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)propanoic acid
CID 82525308

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-butyl-6-methylpyridin-2-one?
The IUPAC name of 3-(bromomethyl)-1-butyl-6-methylpyridin-2-one (CID 82525141) is 3-(bromomethyl)-1-butyl-6-methylpyridin-2-one.
What is the SMILES notation for 3-(bromomethyl)-1-butyl-6-methylpyridin-2-one?
The canonical SMILES for 3-(bromomethyl)-1-butyl-6-methylpyridin-2-one is CCCCn1c(C)ccc(CBr)c1=O.
What is the InChIKey of 3-(bromomethyl)-1-butyl-6-methylpyridin-2-one?
The InChIKey is OBKJBGCTBGRWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO/c1-3-4-7-13-9(2)5-6-10(8-12)11(13)14/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of 3-(bromomethyl)-1-butyl-6-methylpyridin-2-one?
3-(bromomethyl)-1-butyl-6-methylpyridin-2-one has a molecular weight of 258.16 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-butyl-6-methylpyridin-2-one is sourced from PubChem (CID 82525141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).