methyl 3-bromo-2-oxo-3-pyridin-3-ylpropanoate

C9H8BrNO3 — CID 23590816

IUPACmethyl 3-bromo-2-oxo-3-pyridin-3-ylpropanoate
SMILESCOC(=O)C(=O)C(Br)c1cccnc1
InChIInChI=1S/C9H8BrNO3/c1-14-9(13)8(12)7(10)6-3-2-4-11-5-6/h2-5,7H,1H3
InChIKeyPMLRRLRFQZPDPR-UHFFFAOYSA-N
MW258.07 g/mol
LogP1.26
Rot. Bonds3

About methyl 3-bromo-2-oxo-3-pyridin-3-ylpropanoate

methyl 3-bromo-2-oxo-3-pyridin-3-ylpropanoate (PubChem CID 23590816) has the molecular formula C9H8BrNO3 and a molecular weight of 258.07 g/mol. Its IUPAC name is methyl 3-bromo-2-oxo-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-bromo-2-oxo-3-pyridin-3-ylpropanoate
PubChem CID23590816
Molecular FormulaC9H8BrNO3
Molecular Weight258.07 g/mol
Exact Mass256.97
IUPAC Namemethyl 3-bromo-2-oxo-3-pyridin-3-ylpropanoate
SMILESCOC(=O)C(=O)C(Br)c1cccnc1
InChIInChI=1S/C9H8BrNO3/c1-14-9(13)8(12)7(10)6-3-2-4-11-5-6/h2-5,7H,1H3
InChIKeyPMLRRLRFQZPDPR-UHFFFAOYSA-N
XLogP1.26
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-bromo-2-pyridin-3-ylacetic acid
CID 95212347
tert-butyl 2-bromo-2-pyridin-3-ylacetate
CID 19746660
methyl (2S)-2-hydroxy-2-pyridin-3-ylacetate;hydrochloride
CID 146049161
2-bromo-1-(4-methylphenyl)-2-pyridin-3-ylethanone
CID 22282292
2-bromo-1-(3-methoxyphenyl)-2-pyridin-3-ylethanone;hydrobromide
CID 22282260
methyl 3-oxo-2-pyridin-3-ylbutanoate
CID 54382614
methyl N-[(1R)-1-pyridin-3-ylethyl]carbamate
CID 130621848
methyl (2S)-3-amino-2-pyridin-3-ylpropanoate
CID 57242808
2-bromo-1-(4-hydroxyphenyl)-2-pyridin-3-ylethanone;hydrobromide
CID 22282382
methyl 4-amino-3-pyridin-3-ylhexanoate
CID 66097725
2-bromo-3-methyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide
CID 81404667
2-bromo-3-methyl-N-(1-pyridin-3-ylethyl)butanamide
CID 43523148

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2-oxo-3-pyridin-3-ylpropanoate?
The IUPAC name of methyl 3-bromo-2-oxo-3-pyridin-3-ylpropanoate (CID 23590816) is methyl 3-bromo-2-oxo-3-pyridin-3-ylpropanoate.
What is the SMILES notation for methyl 3-bromo-2-oxo-3-pyridin-3-ylpropanoate?
The canonical SMILES for methyl 3-bromo-2-oxo-3-pyridin-3-ylpropanoate is COC(=O)C(=O)C(Br)c1cccnc1.
What is the InChIKey of methyl 3-bromo-2-oxo-3-pyridin-3-ylpropanoate?
The InChIKey is PMLRRLRFQZPDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO3/c1-14-9(13)8(12)7(10)6-3-2-4-11-5-6/h2-5,7H,1H3.
What are the key properties of methyl 3-bromo-2-oxo-3-pyridin-3-ylpropanoate?
methyl 3-bromo-2-oxo-3-pyridin-3-ylpropanoate has a molecular weight of 258.07 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2-oxo-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 23590816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).