ethyl 5-(5-bromo-2-pyridinyl)pentanoate

C12H16BrNO2 — CID 23581271

IUPACethyl 5-(5-bromo-2-pyridinyl)pentanoate
SMILESCCOC(=O)CCCCc1ccc(Br)cn1
InChIInChI=1S/C12H16BrNO2/c1-2-16-12(15)6-4-3-5-11-8-7-10(13)9-14-11/h7-9H,2-6H2,1H3
InChIKeyYXVCUBCOKSPXDN-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.12
Rot. Bonds6

About ethyl 5-(5-bromo-2-pyridinyl)pentanoate

ethyl 5-(5-bromo-2-pyridinyl)pentanoate (PubChem CID 23581271) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is ethyl 5-(5-bromo-2-pyridinyl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(5-bromo-2-pyridinyl)pentanoate
PubChem CID23581271
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Nameethyl 5-(5-bromo-2-pyridinyl)pentanoate
SMILESCCOC(=O)CCCCc1ccc(Br)cn1
InChIInChI=1S/C12H16BrNO2/c1-2-16-12(15)6-4-3-5-11-8-7-10(13)9-14-11/h7-9H,2-6H2,1H3
InChIKeyYXVCUBCOKSPXDN-UHFFFAOYSA-N
XLogP3.12
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 13-(4-bromophenyl)tridecanoate
CID 134946562
ethyl 12-pyridin-2-yldodecanoate
CID 3298183
ethyl 5-[5-(aminomethyl)pyrimidin-2-yl]pentanoate
CID 71743527
4-(5-bromo-2-pyridinyl)butan-2-one
CID 104799733
6-bromo-1-(5-bromo-2-pyridinyl)hexan-3-one
CID 106798829
tert-butyl 3-(5-bromo-2-pyridinyl)propanoate
CID 134284473
ethyl 6-[[6-(aminomethyl)-3-pyridinyl]oxy]hexanoate
CID 79776365
ethyl 4-(5-bromo-2-pyridinyl)-4-chlorobutanoate
CID 103440029
ethyl 5-(5-methyl-1H-imidazol-2-yl)pentanoate
CID 54429069
ethyl 2-amino-3-[(5-bromo-2-pyridinyl)methylsulfanyl]propanoate
CID 104797580
diethyl hexanedioate
CID 160747628
1-(5-bromo-2-pyridinyl)decan-2-one
CID 115800946

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(5-bromo-2-pyridinyl)pentanoate?
The IUPAC name of ethyl 5-(5-bromo-2-pyridinyl)pentanoate (CID 23581271) is ethyl 5-(5-bromo-2-pyridinyl)pentanoate.
What is the SMILES notation for ethyl 5-(5-bromo-2-pyridinyl)pentanoate?
The canonical SMILES for ethyl 5-(5-bromo-2-pyridinyl)pentanoate is CCOC(=O)CCCCc1ccc(Br)cn1.
What is the InChIKey of ethyl 5-(5-bromo-2-pyridinyl)pentanoate?
The InChIKey is YXVCUBCOKSPXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-2-16-12(15)6-4-3-5-11-8-7-10(13)9-14-11/h7-9H,2-6H2,1H3.
What are the key properties of ethyl 5-(5-bromo-2-pyridinyl)pentanoate?
ethyl 5-(5-bromo-2-pyridinyl)pentanoate has a molecular weight of 286.17 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(5-bromo-2-pyridinyl)pentanoate is sourced from PubChem (CID 23581271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).