5-(4-bromobut-1-ynyl)-3-methyl-1H-pyridin-2-one

C10H10BrNO — CID 170465835

IUPAC5-(4-bromobut-1-ynyl)-3-methyl-1H-pyridin-2-one
SMILESCc1cc(C#CCCBr)c[nH]c1=O
InChIInChI=1S/C10H10BrNO/c1-8-6-9(4-2-3-5-11)7-12-10(8)13/h6-7H,3,5H2,1H3,(H,12,13)
InChIKeyOHPWOUFVUZIXOZ-UHFFFAOYSA-N
MW240.10 g/mol
LogP1.82
Rot. Bonds1

About 5-(4-bromobut-1-ynyl)-3-methyl-1H-pyridin-2-one

5-(4-bromobut-1-ynyl)-3-methyl-1H-pyridin-2-one (PubChem CID 170465835) has the molecular formula C10H10BrNO and a molecular weight of 240.10 g/mol. Its IUPAC name is 5-(4-bromobut-1-ynyl)-3-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name5-(4-bromobut-1-ynyl)-3-methyl-1H-pyridin-2-one
PubChem CID170465835
Molecular FormulaC10H10BrNO
Molecular Weight240.10 g/mol
Exact Mass238.99
IUPAC Name5-(4-bromobut-1-ynyl)-3-methyl-1H-pyridin-2-one
SMILESCc1cc(C#CCCBr)c[nH]c1=O
InChIInChI=1S/C10H10BrNO/c1-8-6-9(4-2-3-5-11)7-12-10(8)13/h6-7H,3,5H2,1H3,(H,12,13)
InChIKeyOHPWOUFVUZIXOZ-UHFFFAOYSA-N
XLogP1.82
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobut-1-ynyl)-3-methyl-1H-pyridin-2-one?
The IUPAC name of 5-(4-bromobut-1-ynyl)-3-methyl-1H-pyridin-2-one (CID 170465835) is 5-(4-bromobut-1-ynyl)-3-methyl-1H-pyridin-2-one.
What is the SMILES notation for 5-(4-bromobut-1-ynyl)-3-methyl-1H-pyridin-2-one?
The canonical SMILES for 5-(4-bromobut-1-ynyl)-3-methyl-1H-pyridin-2-one is Cc1cc(C#CCCBr)c[nH]c1=O.
What is the InChIKey of 5-(4-bromobut-1-ynyl)-3-methyl-1H-pyridin-2-one?
The InChIKey is OHPWOUFVUZIXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO/c1-8-6-9(4-2-3-5-11)7-12-10(8)13/h6-7H,3,5H2,1H3,(H,12,13).
What are the key properties of 5-(4-bromobut-1-ynyl)-3-methyl-1H-pyridin-2-one?
5-(4-bromobut-1-ynyl)-3-methyl-1H-pyridin-2-one has a molecular weight of 240.10 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobut-1-ynyl)-3-methyl-1H-pyridin-2-one is sourced from PubChem (CID 170465835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).