ethyl 2-(4-bromo-2-pyridinyl)butanoate

C11H14BrNO2 — CID 163270998

IUPACethyl 2-(4-bromo-2-pyridinyl)butanoate
SMILESCCOC(=O)C(CC)c1cc(Br)ccn1
InChIInChI=1S/C11H14BrNO2/c1-3-9(11(14)15-4-2)10-7-8(12)5-6-13-10/h5-7,9H,3-4H2,1-2H3
InChIKeyDMOWYOXOJXTOEQ-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.90
Rot. Bonds4

About ethyl 2-(4-bromo-2-pyridinyl)butanoate

ethyl 2-(4-bromo-2-pyridinyl)butanoate (PubChem CID 163270998) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is ethyl 2-(4-bromo-2-pyridinyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-2-pyridinyl)butanoate
PubChem CID163270998
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Nameethyl 2-(4-bromo-2-pyridinyl)butanoate
SMILESCCOC(=O)C(CC)c1cc(Br)ccn1
InChIInChI=1S/C11H14BrNO2/c1-3-9(11(14)15-4-2)10-7-8(12)5-6-13-10/h5-7,9H,3-4H2,1-2H3
InChIKeyDMOWYOXOJXTOEQ-UHFFFAOYSA-N
XLogP2.90
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-bromophenyl)butanoate
CID 57082745
ethyl N-(4-bromo-2-pyridinyl)carbamate
CID 102820649
[1-(4-bromo-2-pyridinyl)-2-methoxyethyl]carbamic acid
CID 166682169
ethyl 2-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)butanoate
CID 79480803
ethyl 3-(4-bromophenyl)-2-(5-methyl-1,2-oxazol-3-yl)propanoate
CID 59096930
ethyl 2-(1H-pyrazol-5-yl)butanoate
CID 176656785
ethyl 2-(2-methyl-1,2,4-triazol-3-yl)butanoate
CID 79471366
(1R)-1-(4-bromo-2-pyridinyl)-2-methylpropan-1-amine
CID 124704586
(1R)-1-(4-bromo-2-pyridinyl)-N-ethylethanamine
CID 163278429
ethyl (3S)-3-hydroxy-3-(4-methyl-2-pyridinyl)propanoate
CID 90379419
4-bromo-2-ethoxypyridine
CID 2762557
ethyl (2S)-2-(5-bromo-2-methoxyphenyl)-3-hydroxypropanoate
CID 102076818

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-2-pyridinyl)butanoate?
The IUPAC name of ethyl 2-(4-bromo-2-pyridinyl)butanoate (CID 163270998) is ethyl 2-(4-bromo-2-pyridinyl)butanoate.
What is the SMILES notation for ethyl 2-(4-bromo-2-pyridinyl)butanoate?
The canonical SMILES for ethyl 2-(4-bromo-2-pyridinyl)butanoate is CCOC(=O)C(CC)c1cc(Br)ccn1.
What is the InChIKey of ethyl 2-(4-bromo-2-pyridinyl)butanoate?
The InChIKey is DMOWYOXOJXTOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-3-9(11(14)15-4-2)10-7-8(12)5-6-13-10/h5-7,9H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(4-bromo-2-pyridinyl)butanoate?
ethyl 2-(4-bromo-2-pyridinyl)butanoate has a molecular weight of 272.14 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-2-pyridinyl)butanoate is sourced from PubChem (CID 163270998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).