5-bromo-1-[3-(methylamino)propyl]pyridin-2-one

C9H13BrN2O — CID 61387594

IUPAC5-bromo-1-[3-(methylamino)propyl]pyridin-2-one
SMILESCNCCCn1cc(Br)ccc1=O
InChIInChI=1S/C9H13BrN2O/c1-11-5-2-6-12-7-8(10)3-4-9(12)13/h3-4,7,11H,2,5-6H2,1H3
InChIKeyLOJAJNQWVLEXPK-UHFFFAOYSA-N
MW245.12 g/mol
LogP1.22
Rot. Bonds4

About 5-bromo-1-[3-(methylamino)propyl]pyridin-2-one

5-bromo-1-[3-(methylamino)propyl]pyridin-2-one (PubChem CID 61387594) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 5-bromo-1-[3-(methylamino)propyl]pyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[3-(methylamino)propyl]pyridin-2-one
PubChem CID61387594
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name5-bromo-1-[3-(methylamino)propyl]pyridin-2-one
SMILESCNCCCn1cc(Br)ccc1=O
InChIInChI=1S/C9H13BrN2O/c1-11-5-2-6-12-7-8(10)3-4-9(12)13/h3-4,7,11H,2,5-6H2,1H3
InChIKeyLOJAJNQWVLEXPK-UHFFFAOYSA-N
XLogP1.22
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-bromo-1-[3-(methylamino)propyl]pyridin-2-one?
The IUPAC name of 5-bromo-1-[3-(methylamino)propyl]pyridin-2-one (CID 61387594) is 5-bromo-1-[3-(methylamino)propyl]pyridin-2-one.
What is the SMILES notation for 5-bromo-1-[3-(methylamino)propyl]pyridin-2-one?
The canonical SMILES for 5-bromo-1-[3-(methylamino)propyl]pyridin-2-one is CNCCCn1cc(Br)ccc1=O.
What is the InChIKey of 5-bromo-1-[3-(methylamino)propyl]pyridin-2-one?
The InChIKey is LOJAJNQWVLEXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O/c1-11-5-2-6-12-7-8(10)3-4-9(12)13/h3-4,7,11H,2,5-6H2,1H3.
What are the key properties of 5-bromo-1-[3-(methylamino)propyl]pyridin-2-one?
5-bromo-1-[3-(methylamino)propyl]pyridin-2-one has a molecular weight of 245.12 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[3-(methylamino)propyl]pyridin-2-one is sourced from PubChem (CID 61387594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).