diethyl 6-bromoquinoline-2,4-dicarboxylate

C15H14BrNO4 — CID 1068494

IUPACdiethyl 6-bromoquinoline-2,4-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)c2cc(Br)ccc2n1
InChIInChI=1S/C15H14BrNO4/c1-3-20-14(18)11-8-13(15(19)21-4-2)17-12-6-5-9(16)7-10(11)12/h5-8H,3-4H2,1-2H3
InChIKeyCYYHWAHWWJXZHG-UHFFFAOYSA-N
MW352.18 g/mol
LogP3.35
Rot. Bonds4

About diethyl 6-bromoquinoline-2,4-dicarboxylate

diethyl 6-bromoquinoline-2,4-dicarboxylate (PubChem CID 1068494) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is diethyl 6-bromoquinoline-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-bromoquinoline-2,4-dicarboxylate
PubChem CID1068494
Molecular FormulaC15H14BrNO4
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Namediethyl 6-bromoquinoline-2,4-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)c2cc(Br)ccc2n1
InChIInChI=1S/C15H14BrNO4/c1-3-20-14(18)11-8-13(15(19)21-4-2)17-12-6-5-9(16)7-10(11)12/h5-8H,3-4H2,1-2H3
InChIKeyCYYHWAHWWJXZHG-UHFFFAOYSA-N
XLogP3.35
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 6-bromoquinoline-2,4-dicarboxylate?
The IUPAC name of diethyl 6-bromoquinoline-2,4-dicarboxylate (CID 1068494) is diethyl 6-bromoquinoline-2,4-dicarboxylate.
What is the SMILES notation for diethyl 6-bromoquinoline-2,4-dicarboxylate?
The canonical SMILES for diethyl 6-bromoquinoline-2,4-dicarboxylate is CCOC(=O)c1cc(C(=O)OCC)c2cc(Br)ccc2n1.
What is the InChIKey of diethyl 6-bromoquinoline-2,4-dicarboxylate?
The InChIKey is CYYHWAHWWJXZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4/c1-3-20-14(18)11-8-13(15(19)21-4-2)17-12-6-5-9(16)7-10(11)12/h5-8H,3-4H2,1-2H3.
What are the key properties of diethyl 6-bromoquinoline-2,4-dicarboxylate?
diethyl 6-bromoquinoline-2,4-dicarboxylate has a molecular weight of 352.18 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-bromoquinoline-2,4-dicarboxylate is sourced from PubChem (CID 1068494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).