3-bromo-1-dodecylpyridin-2-one

C17H28BrNO — CID 114761270

IUPAC3-bromo-1-dodecylpyridin-2-one
SMILESCCCCCCCCCCCCn1cccc(Br)c1=O
InChIInChI=1S/C17H28BrNO/c1-2-3-4-5-6-7-8-9-10-11-14-19-15-12-13-16(18)17(19)20/h12-13,15H,2-11,14H2,1H3
InChIKeyPUNWRHFMQUHUHU-UHFFFAOYSA-N
MW342.32 g/mol
LogP5.53
Rot. Bonds11

About 3-bromo-1-dodecylpyridin-2-one

3-bromo-1-dodecylpyridin-2-one (PubChem CID 114761270) has the molecular formula C17H28BrNO and a molecular weight of 342.32 g/mol. Its IUPAC name is 3-bromo-1-dodecylpyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-dodecylpyridin-2-one
PubChem CID114761270
Molecular FormulaC17H28BrNO
Molecular Weight342.32 g/mol
Exact Mass341.14
IUPAC Name3-bromo-1-dodecylpyridin-2-one
SMILESCCCCCCCCCCCCn1cccc(Br)c1=O
InChIInChI=1S/C17H28BrNO/c1-2-3-4-5-6-7-8-9-10-11-14-19-15-12-13-16(18)17(19)20/h12-13,15H,2-11,14H2,1H3
InChIKeyPUNWRHFMQUHUHU-UHFFFAOYSA-N
XLogP5.53
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.32
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-dodecylpyridin-2-one?
The IUPAC name of 3-bromo-1-dodecylpyridin-2-one (CID 114761270) is 3-bromo-1-dodecylpyridin-2-one.
What is the SMILES notation for 3-bromo-1-dodecylpyridin-2-one?
The canonical SMILES for 3-bromo-1-dodecylpyridin-2-one is CCCCCCCCCCCCn1cccc(Br)c1=O.
What is the InChIKey of 3-bromo-1-dodecylpyridin-2-one?
The InChIKey is PUNWRHFMQUHUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO/c1-2-3-4-5-6-7-8-9-10-11-14-19-15-12-13-16(18)17(19)20/h12-13,15H,2-11,14H2,1H3.
What are the key properties of 3-bromo-1-dodecylpyridin-2-one?
3-bromo-1-dodecylpyridin-2-one has a molecular weight of 342.32 g/mol, XLogP of 5.53, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-dodecylpyridin-2-one is sourced from PubChem (CID 114761270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).