ethyl 3-(5-bromo-3-pyridinyl)-3-oxopropanoate

C10H10BrNO3 — CID 2763056

IUPACethyl 3-(5-bromo-3-pyridinyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cncc(Br)c1
InChIInChI=1S/C10H10BrNO3/c1-2-15-10(14)4-9(13)7-3-8(11)6-12-5-7/h3,5-6H,2,4H2,1H3
InChIKeyIXNOPBDYHDTNDI-UHFFFAOYSA-N
MW272.10 g/mol
LogP1.98
Rot. Bonds4

About ethyl 3-(5-bromo-3-pyridinyl)-3-oxopropanoate

ethyl 3-(5-bromo-3-pyridinyl)-3-oxopropanoate (PubChem CID 2763056) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is ethyl 3-(5-bromo-3-pyridinyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(5-bromo-3-pyridinyl)-3-oxopropanoate
PubChem CID2763056
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Nameethyl 3-(5-bromo-3-pyridinyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cncc(Br)c1
InChIInChI=1S/C10H10BrNO3/c1-2-15-10(14)4-9(13)7-3-8(11)6-12-5-7/h3,5-6H,2,4H2,1H3
InChIKeyIXNOPBDYHDTNDI-UHFFFAOYSA-N
XLogP1.98
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(5-methyl-3-pyridinyl)-3-oxopropanoate
CID 142316844
ethyl 2-[(5-bromopyridine-3-carbonyl)amino]acetate
CID 3136484
ethyl 3-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propanoate
CID 165166476
ethyl 2-[(5-bromopyridine-3-carbonyl)-ethylamino]acetate
CID 54949215
diethyl 2-[(5-bromopyridine-3-carbonyl)amino]propanedioate
CID 33240132
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2629648
5-bromo-N-methoxypyridine-3-carboxamide
CID 51279281
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2605977
ethyl 2-[(5-bromo-3-pyridinyl)methylsulfanyl]acetate
CID 115580522
1-(5-bromo-3-pyridinyl)ethanone
CID 820423
ethyl 3-oxo-3-(1H-pyrazol-4-yl)propanoate
CID 22925068
ethyl 5-bromopyridine-3-carboximidate
CID 79018458

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-bromo-3-pyridinyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(5-bromo-3-pyridinyl)-3-oxopropanoate (CID 2763056) is ethyl 3-(5-bromo-3-pyridinyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(5-bromo-3-pyridinyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(5-bromo-3-pyridinyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1cncc(Br)c1.
What is the InChIKey of ethyl 3-(5-bromo-3-pyridinyl)-3-oxopropanoate?
The InChIKey is IXNOPBDYHDTNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3/c1-2-15-10(14)4-9(13)7-3-8(11)6-12-5-7/h3,5-6H,2,4H2,1H3.
What are the key properties of ethyl 3-(5-bromo-3-pyridinyl)-3-oxopropanoate?
ethyl 3-(5-bromo-3-pyridinyl)-3-oxopropanoate has a molecular weight of 272.10 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-bromo-3-pyridinyl)-3-oxopropanoate is sourced from PubChem (CID 2763056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).