1-(9-bromononyl)pyrimidin-2-one

C13H21BrN2O — CID 105343065

IUPAC1-(9-bromononyl)pyrimidin-2-one
SMILESO=c1ncccn1CCCCCCCCCBr
InChIInChI=1S/C13H21BrN2O/c14-9-6-4-2-1-3-5-7-11-16-12-8-10-15-13(16)17/h8,10,12H,1-7,9,11H2
InChIKeyBJPWXHFQUYAANE-UHFFFAOYSA-N
MW301.23 g/mol
LogP3.37
Rot. Bonds9

About 1-(9-bromononyl)pyrimidin-2-one

1-(9-bromononyl)pyrimidin-2-one (PubChem CID 105343065) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 1-(9-bromononyl)pyrimidin-2-one.

Molecular Properties

Compound Name1-(9-bromononyl)pyrimidin-2-one
PubChem CID105343065
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name1-(9-bromononyl)pyrimidin-2-one
SMILESO=c1ncccn1CCCCCCCCCBr
InChIInChI=1S/C13H21BrN2O/c14-9-6-4-2-1-3-5-7-11-16-12-8-10-15-13(16)17/h8,10,12H,1-7,9,11H2
InChIKeyBJPWXHFQUYAANE-UHFFFAOYSA-N
XLogP3.37
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(9-bromononyl)pyrimidin-2-one?
The IUPAC name of 1-(9-bromononyl)pyrimidin-2-one (CID 105343065) is 1-(9-bromononyl)pyrimidin-2-one.
What is the SMILES notation for 1-(9-bromononyl)pyrimidin-2-one?
The canonical SMILES for 1-(9-bromononyl)pyrimidin-2-one is O=c1ncccn1CCCCCCCCCBr.
What is the InChIKey of 1-(9-bromononyl)pyrimidin-2-one?
The InChIKey is BJPWXHFQUYAANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c14-9-6-4-2-1-3-5-7-11-16-12-8-10-15-13(16)17/h8,10,12H,1-7,9,11H2.
What are the key properties of 1-(9-bromononyl)pyrimidin-2-one?
1-(9-bromononyl)pyrimidin-2-one has a molecular weight of 301.23 g/mol, XLogP of 3.37, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-bromononyl)pyrimidin-2-one is sourced from PubChem (CID 105343065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).