methyl 3-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoate

C9H11BrN2O3 — CID 103961922

IUPACmethyl 3-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoate
SMILESCOC(=O)CCn1cc(N)c(=O)c(Br)c1
InChIInChI=1S/C9H11BrN2O3/c1-15-8(13)2-3-12-4-6(10)9(14)7(11)5-12/h4-5H,2-3,11H2,1H3
InChIKeyQBKMVKDBIGLLAP-UHFFFAOYSA-N
MW275.10 g/mol
LogP0.76
Rot. Bonds3

About methyl 3-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoate

methyl 3-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoate (PubChem CID 103961922) has the molecular formula C9H11BrN2O3 and a molecular weight of 275.10 g/mol. Its IUPAC name is methyl 3-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoate
PubChem CID103961922
Molecular FormulaC9H11BrN2O3
Molecular Weight275.10 g/mol
Exact Mass274.00
IUPAC Namemethyl 3-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoate
SMILESCOC(=O)CCn1cc(N)c(=O)c(Br)c1
InChIInChI=1S/C9H11BrN2O3/c1-15-8(13)2-3-12-4-6(10)9(14)7(11)5-12/h4-5H,2-3,11H2,1H3
InChIKeyQBKMVKDBIGLLAP-UHFFFAOYSA-N
XLogP0.76
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoate?
The IUPAC name of methyl 3-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoate (CID 103961922) is methyl 3-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoate.
What is the SMILES notation for methyl 3-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoate?
The canonical SMILES for methyl 3-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoate is COC(=O)CCn1cc(N)c(=O)c(Br)c1.
What is the InChIKey of methyl 3-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoate?
The InChIKey is QBKMVKDBIGLLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O3/c1-15-8(13)2-3-12-4-6(10)9(14)7(11)5-12/h4-5H,2-3,11H2,1H3.
What are the key properties of methyl 3-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoate?
methyl 3-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoate has a molecular weight of 275.10 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoate is sourced from PubChem (CID 103961922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).