ethyl 4-(5-bromo-2-pyridinyl)-4-chlorobutanoate

C11H13BrClNO2 — CID 103440029

IUPACethyl 4-(5-bromo-2-pyridinyl)-4-chlorobutanoate
SMILESCCOC(=O)CCC(Cl)c1ccc(Br)cn1
InChIInChI=1S/C11H13BrClNO2/c1-2-16-11(15)6-4-9(13)10-5-3-8(12)7-14-10/h3,5,7,9H,2,4,6H2,1H3
InChIKeyXQJKONDJGWUIMU-UHFFFAOYSA-N
MW306.59 g/mol
LogP3.47
Rot. Bonds5

About ethyl 4-(5-bromo-2-pyridinyl)-4-chlorobutanoate

ethyl 4-(5-bromo-2-pyridinyl)-4-chlorobutanoate (PubChem CID 103440029) has the molecular formula C11H13BrClNO2 and a molecular weight of 306.59 g/mol. Its IUPAC name is ethyl 4-(5-bromo-2-pyridinyl)-4-chlorobutanoate.

Molecular Properties

Compound Nameethyl 4-(5-bromo-2-pyridinyl)-4-chlorobutanoate
PubChem CID103440029
Molecular FormulaC11H13BrClNO2
Molecular Weight306.59 g/mol
Exact Mass304.98
IUPAC Nameethyl 4-(5-bromo-2-pyridinyl)-4-chlorobutanoate
SMILESCCOC(=O)CCC(Cl)c1ccc(Br)cn1
InChIInChI=1S/C11H13BrClNO2/c1-2-16-11(15)6-4-9(13)10-5-3-8(12)7-14-10/h3,5,7,9H,2,4,6H2,1H3
InChIKeyXQJKONDJGWUIMU-UHFFFAOYSA-N
XLogP3.47
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.59
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-3-amino-3-(5-bromo-2-pyridinyl)-2-fluoropropanoate
CID 171240736
ethyl 4-(3-bromophenyl)-4-chlorobutanoate
CID 103440052
ethyl 5-(5-bromo-2-pyridinyl)pentanoate
CID 23581271
ethyl (3R)-3-amino-3-(5-bromo-2-pyridinyl)-2,2-difluoropropanoate;hydrochloride
CID 171240728
ethyl 4-chloro-4-(4-ethoxyphenyl)butanoate
CID 82366898
ethyl 4-amino-4-(4-bromophenyl)butanoate
CID 60861000
ethyl 4-chloro-4-(4-hydroxyphenyl)butanoate
CID 103440139
ethyl 4-chloro-4-(2-ethylphenyl)butanoate
CID 103440097
ethyl 4-(2-bromo-5-methoxyphenyl)-4-chlorobutanoate
CID 114078051
ethyl 2-amino-4-[(5-bromo-2-pyridinyl)methylsulfanyl]butanoate
CID 104797590
ethyl 4-chloro-4-(2,4-dichlorophenyl)butanoate
CID 82366891
ethyl 4-chloro-4-(5-chloro-2-methylphenyl)butanoate
CID 82366938

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-bromo-2-pyridinyl)-4-chlorobutanoate?
The IUPAC name of ethyl 4-(5-bromo-2-pyridinyl)-4-chlorobutanoate (CID 103440029) is ethyl 4-(5-bromo-2-pyridinyl)-4-chlorobutanoate.
What is the SMILES notation for ethyl 4-(5-bromo-2-pyridinyl)-4-chlorobutanoate?
The canonical SMILES for ethyl 4-(5-bromo-2-pyridinyl)-4-chlorobutanoate is CCOC(=O)CCC(Cl)c1ccc(Br)cn1.
What is the InChIKey of ethyl 4-(5-bromo-2-pyridinyl)-4-chlorobutanoate?
The InChIKey is XQJKONDJGWUIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO2/c1-2-16-11(15)6-4-9(13)10-5-3-8(12)7-14-10/h3,5,7,9H,2,4,6H2,1H3.
What are the key properties of ethyl 4-(5-bromo-2-pyridinyl)-4-chlorobutanoate?
ethyl 4-(5-bromo-2-pyridinyl)-4-chlorobutanoate has a molecular weight of 306.59 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-bromo-2-pyridinyl)-4-chlorobutanoate is sourced from PubChem (CID 103440029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).