5-bromo-1-(4-bromobutyl)-3-methylpyridin-2-one

C10H13Br2NO — CID 83130815

IUPAC5-bromo-1-(4-bromobutyl)-3-methylpyridin-2-one
SMILESCc1cc(Br)cn(CCCCBr)c1=O
InChIInChI=1S/C10H13Br2NO/c1-8-6-9(12)7-13(10(8)14)5-3-2-4-11/h6-7H,2-5H2,1H3
InChIKeyNTDLMKMCOJSFHA-UHFFFAOYSA-N
MW323.03 g/mol
LogP3.09
Rot. Bonds4

About 5-bromo-1-(4-bromobutyl)-3-methylpyridin-2-one

5-bromo-1-(4-bromobutyl)-3-methylpyridin-2-one (PubChem CID 83130815) has the molecular formula C10H13Br2NO and a molecular weight of 323.03 g/mol. Its IUPAC name is 5-bromo-1-(4-bromobutyl)-3-methylpyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-(4-bromobutyl)-3-methylpyridin-2-one
PubChem CID83130815
Molecular FormulaC10H13Br2NO
Molecular Weight323.03 g/mol
Exact Mass320.94
IUPAC Name5-bromo-1-(4-bromobutyl)-3-methylpyridin-2-one
SMILESCc1cc(Br)cn(CCCCBr)c1=O
InChIInChI=1S/C10H13Br2NO/c1-8-6-9(12)7-13(10(8)14)5-3-2-4-11/h6-7H,2-5H2,1H3
InChIKeyNTDLMKMCOJSFHA-UHFFFAOYSA-N
XLogP3.09
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.03
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(4-bromobutyl)-3-methylpyridin-2-one?
The IUPAC name of 5-bromo-1-(4-bromobutyl)-3-methylpyridin-2-one (CID 83130815) is 5-bromo-1-(4-bromobutyl)-3-methylpyridin-2-one.
What is the SMILES notation for 5-bromo-1-(4-bromobutyl)-3-methylpyridin-2-one?
The canonical SMILES for 5-bromo-1-(4-bromobutyl)-3-methylpyridin-2-one is Cc1cc(Br)cn(CCCCBr)c1=O.
What is the InChIKey of 5-bromo-1-(4-bromobutyl)-3-methylpyridin-2-one?
The InChIKey is NTDLMKMCOJSFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br2NO/c1-8-6-9(12)7-13(10(8)14)5-3-2-4-11/h6-7H,2-5H2,1H3.
What are the key properties of 5-bromo-1-(4-bromobutyl)-3-methylpyridin-2-one?
5-bromo-1-(4-bromobutyl)-3-methylpyridin-2-one has a molecular weight of 323.03 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(4-bromobutyl)-3-methylpyridin-2-one is sourced from PubChem (CID 83130815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).