ethyl 6-(5-bromopyridine-3-carbonyl)-7-oxooctanoate

C16H20BrNO4 — CID 57444500

IUPACethyl 6-(5-bromopyridine-3-carbonyl)-7-oxooctanoate
SMILESCCOC(=O)CCCCC(C(C)=O)C(=O)c1cncc(Br)c1
InChIInChI=1S/C16H20BrNO4/c1-3-22-15(20)7-5-4-6-14(11(2)19)16(21)12-8-13(17)10-18-9-12/h8-10,14H,3-7H2,1-2H3
InChIKeySRVBDBNTUSWYIP-UHFFFAOYSA-N
MW370.24 g/mol
LogP3.36
Rot. Bonds9

About ethyl 6-(5-bromopyridine-3-carbonyl)-7-oxooctanoate

ethyl 6-(5-bromopyridine-3-carbonyl)-7-oxooctanoate (PubChem CID 57444500) has the molecular formula C16H20BrNO4 and a molecular weight of 370.24 g/mol. Its IUPAC name is ethyl 6-(5-bromopyridine-3-carbonyl)-7-oxooctanoate.

Molecular Properties

Compound Nameethyl 6-(5-bromopyridine-3-carbonyl)-7-oxooctanoate
PubChem CID57444500
Molecular FormulaC16H20BrNO4
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Nameethyl 6-(5-bromopyridine-3-carbonyl)-7-oxooctanoate
SMILESCCOC(=O)CCCCC(C(C)=O)C(=O)c1cncc(Br)c1
InChIInChI=1S/C16H20BrNO4/c1-3-22-15(20)7-5-4-6-14(11(2)19)16(21)12-8-13(17)10-18-9-12/h8-10,14H,3-7H2,1-2H3
InChIKeySRVBDBNTUSWYIP-UHFFFAOYSA-N
XLogP3.36
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(5-bromopyridine-3-carbonyl)-7-oxooctanoate?
The IUPAC name of ethyl 6-(5-bromopyridine-3-carbonyl)-7-oxooctanoate (CID 57444500) is ethyl 6-(5-bromopyridine-3-carbonyl)-7-oxooctanoate.
What is the SMILES notation for ethyl 6-(5-bromopyridine-3-carbonyl)-7-oxooctanoate?
The canonical SMILES for ethyl 6-(5-bromopyridine-3-carbonyl)-7-oxooctanoate is CCOC(=O)CCCCC(C(C)=O)C(=O)c1cncc(Br)c1.
What is the InChIKey of ethyl 6-(5-bromopyridine-3-carbonyl)-7-oxooctanoate?
The InChIKey is SRVBDBNTUSWYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO4/c1-3-22-15(20)7-5-4-6-14(11(2)19)16(21)12-8-13(17)10-18-9-12/h8-10,14H,3-7H2,1-2H3.
What are the key properties of ethyl 6-(5-bromopyridine-3-carbonyl)-7-oxooctanoate?
ethyl 6-(5-bromopyridine-3-carbonyl)-7-oxooctanoate has a molecular weight of 370.24 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(5-bromopyridine-3-carbonyl)-7-oxooctanoate is sourced from PubChem (CID 57444500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).