3-amino-5-bromo-1-(3-methoxypropyl)pyridin-4-one

C9H13BrN2O2 — CID 103961870

IUPAC3-amino-5-bromo-1-(3-methoxypropyl)pyridin-4-one
SMILESCOCCCn1cc(N)c(=O)c(Br)c1
InChIInChI=1S/C9H13BrN2O2/c1-14-4-2-3-12-5-7(10)9(13)8(11)6-12/h5-6H,2-4,11H2,1H3
InChIKeyXQHIYWIFTGLTDR-UHFFFAOYSA-N
MW261.12 g/mol
LogP1.23
Rot. Bonds4

About 3-amino-5-bromo-1-(3-methoxypropyl)pyridin-4-one

3-amino-5-bromo-1-(3-methoxypropyl)pyridin-4-one (PubChem CID 103961870) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 3-amino-5-bromo-1-(3-methoxypropyl)pyridin-4-one.

Molecular Properties

Compound Name3-amino-5-bromo-1-(3-methoxypropyl)pyridin-4-one
PubChem CID103961870
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Name3-amino-5-bromo-1-(3-methoxypropyl)pyridin-4-one
SMILESCOCCCn1cc(N)c(=O)c(Br)c1
InChIInChI=1S/C9H13BrN2O2/c1-14-4-2-3-12-5-7(10)9(13)8(11)6-12/h5-6H,2-4,11H2,1H3
InChIKeyXQHIYWIFTGLTDR-UHFFFAOYSA-N
XLogP1.23
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-amino-5-bromo-1-(3-methoxypropyl)pyridin-4-one?
The IUPAC name of 3-amino-5-bromo-1-(3-methoxypropyl)pyridin-4-one (CID 103961870) is 3-amino-5-bromo-1-(3-methoxypropyl)pyridin-4-one.
What is the SMILES notation for 3-amino-5-bromo-1-(3-methoxypropyl)pyridin-4-one?
The canonical SMILES for 3-amino-5-bromo-1-(3-methoxypropyl)pyridin-4-one is COCCCn1cc(N)c(=O)c(Br)c1.
What is the InChIKey of 3-amino-5-bromo-1-(3-methoxypropyl)pyridin-4-one?
The InChIKey is XQHIYWIFTGLTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-14-4-2-3-12-5-7(10)9(13)8(11)6-12/h5-6H,2-4,11H2,1H3.
What are the key properties of 3-amino-5-bromo-1-(3-methoxypropyl)pyridin-4-one?
3-amino-5-bromo-1-(3-methoxypropyl)pyridin-4-one has a molecular weight of 261.12 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-1-(3-methoxypropyl)pyridin-4-one is sourced from PubChem (CID 103961870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).