5-bromo-3-methyl-1-(3-methylbut-3-enyl)pyridin-2-one

C11H14BrNO — CID 114476431

IUPAC5-bromo-3-methyl-1-(3-methylbut-3-enyl)pyridin-2-one
SMILESC=C(C)CCn1cc(Br)cc(C)c1=O
InChIInChI=1S/C11H14BrNO/c1-8(2)4-5-13-7-10(12)6-9(3)11(13)14/h6-7H,1,4-5H2,2-3H3
InChIKeyCHNFFADHCOVWDZ-UHFFFAOYSA-N
MW256.14 g/mol
LogP2.89
Rot. Bonds3

About 5-bromo-3-methyl-1-(3-methylbut-3-enyl)pyridin-2-one

5-bromo-3-methyl-1-(3-methylbut-3-enyl)pyridin-2-one (PubChem CID 114476431) has the molecular formula C11H14BrNO and a molecular weight of 256.14 g/mol. Its IUPAC name is 5-bromo-3-methyl-1-(3-methylbut-3-enyl)pyridin-2-one.

Molecular Properties

Compound Name5-bromo-3-methyl-1-(3-methylbut-3-enyl)pyridin-2-one
PubChem CID114476431
Molecular FormulaC11H14BrNO
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name5-bromo-3-methyl-1-(3-methylbut-3-enyl)pyridin-2-one
SMILESC=C(C)CCn1cc(Br)cc(C)c1=O
InChIInChI=1S/C11H14BrNO/c1-8(2)4-5-13-7-10(12)6-9(3)11(13)14/h6-7H,1,4-5H2,2-3H3
InChIKeyCHNFFADHCOVWDZ-UHFFFAOYSA-N
XLogP2.89
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-1-(3-methylbut-3-enyl)pyridin-2-one?
The IUPAC name of 5-bromo-3-methyl-1-(3-methylbut-3-enyl)pyridin-2-one (CID 114476431) is 5-bromo-3-methyl-1-(3-methylbut-3-enyl)pyridin-2-one.
What is the SMILES notation for 5-bromo-3-methyl-1-(3-methylbut-3-enyl)pyridin-2-one?
The canonical SMILES for 5-bromo-3-methyl-1-(3-methylbut-3-enyl)pyridin-2-one is C=C(C)CCn1cc(Br)cc(C)c1=O.
What is the InChIKey of 5-bromo-3-methyl-1-(3-methylbut-3-enyl)pyridin-2-one?
The InChIKey is CHNFFADHCOVWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO/c1-8(2)4-5-13-7-10(12)6-9(3)11(13)14/h6-7H,1,4-5H2,2-3H3.
What are the key properties of 5-bromo-3-methyl-1-(3-methylbut-3-enyl)pyridin-2-one?
5-bromo-3-methyl-1-(3-methylbut-3-enyl)pyridin-2-one has a molecular weight of 256.14 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-1-(3-methylbut-3-enyl)pyridin-2-one is sourced from PubChem (CID 114476431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).