1-(6-bromo-2-pyridinyl)-5-methyl-1,2,4-triazinan-3-one

C9H11BrN4O — CID 10849702

IUPAC1-(6-bromo-2-pyridinyl)-5-methyl-1,2,4-triazinan-3-one
SMILESCC1CN(c2cccc(Br)n2)NC(=O)N1
InChIInChI=1S/C9H11BrN4O/c1-6-5-14(13-9(15)11-6)8-4-2-3-7(10)12-8/h2-4,6H,5H2,1H3,(H2,11,13,15)
InChIKeyDZINOKVJNTWLOW-UHFFFAOYSA-N
MW271.12 g/mol
LogP1.27
Rot. Bonds1

About 1-(6-bromo-2-pyridinyl)-5-methyl-1,2,4-triazinan-3-one

1-(6-bromo-2-pyridinyl)-5-methyl-1,2,4-triazinan-3-one (PubChem CID 10849702) has the molecular formula C9H11BrN4O and a molecular weight of 271.12 g/mol. Its IUPAC name is 1-(6-bromo-2-pyridinyl)-5-methyl-1,2,4-triazinan-3-one.

Molecular Properties

Compound Name1-(6-bromo-2-pyridinyl)-5-methyl-1,2,4-triazinan-3-one
PubChem CID10849702
Molecular FormulaC9H11BrN4O
Molecular Weight271.12 g/mol
Exact Mass270.01
IUPAC Name1-(6-bromo-2-pyridinyl)-5-methyl-1,2,4-triazinan-3-one
SMILESCC1CN(c2cccc(Br)n2)NC(=O)N1
InChIInChI=1S/C9H11BrN4O/c1-6-5-14(13-9(15)11-6)8-4-2-3-7(10)12-8/h2-4,6H,5H2,1H3,(H2,11,13,15)
InChIKeyDZINOKVJNTWLOW-UHFFFAOYSA-N
XLogP1.27
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.12
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-pyridinyl)-5-methyl-1,2,4-triazinan-3-one?
The IUPAC name of 1-(6-bromo-2-pyridinyl)-5-methyl-1,2,4-triazinan-3-one (CID 10849702) is 1-(6-bromo-2-pyridinyl)-5-methyl-1,2,4-triazinan-3-one.
What is the SMILES notation for 1-(6-bromo-2-pyridinyl)-5-methyl-1,2,4-triazinan-3-one?
The canonical SMILES for 1-(6-bromo-2-pyridinyl)-5-methyl-1,2,4-triazinan-3-one is CC1CN(c2cccc(Br)n2)NC(=O)N1.
What is the InChIKey of 1-(6-bromo-2-pyridinyl)-5-methyl-1,2,4-triazinan-3-one?
The InChIKey is DZINOKVJNTWLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN4O/c1-6-5-14(13-9(15)11-6)8-4-2-3-7(10)12-8/h2-4,6H,5H2,1H3,(H2,11,13,15).
What are the key properties of 1-(6-bromo-2-pyridinyl)-5-methyl-1,2,4-triazinan-3-one?
1-(6-bromo-2-pyridinyl)-5-methyl-1,2,4-triazinan-3-one has a molecular weight of 271.12 g/mol, XLogP of 1.27, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-pyridinyl)-5-methyl-1,2,4-triazinan-3-one is sourced from PubChem (CID 10849702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).