ethyl 6-bromo-4-hydroxy-2-oxo-1-propylquinoline-3-carboxylate

C15H16BrNO4 — CID 54680868

IUPACethyl 6-bromo-4-hydroxy-2-oxo-1-propylquinoline-3-carboxylate
SMILESCCCn1c(=O)c(C(=O)OCC)c(O)c2cc(Br)ccc21
InChIInChI=1S/C15H16BrNO4/c1-3-7-17-11-6-5-9(16)8-10(11)13(18)12(14(17)19)15(20)21-4-2/h5-6,8,18H,3-4,7H2,1-2H3
InChIKeyMHLWWHUFXNFRFR-UHFFFAOYSA-N
MW354.20 g/mol
LogP3.06
Rot. Bonds4

About ethyl 6-bromo-4-hydroxy-2-oxo-1-propylquinoline-3-carboxylate

ethyl 6-bromo-4-hydroxy-2-oxo-1-propylquinoline-3-carboxylate (PubChem CID 54680868) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is ethyl 6-bromo-4-hydroxy-2-oxo-1-propylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-hydroxy-2-oxo-1-propylquinoline-3-carboxylate
PubChem CID54680868
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Nameethyl 6-bromo-4-hydroxy-2-oxo-1-propylquinoline-3-carboxylate
SMILESCCCn1c(=O)c(C(=O)OCC)c(O)c2cc(Br)ccc21
InChIInChI=1S/C15H16BrNO4/c1-3-7-17-11-6-5-9(16)8-10(11)13(18)12(14(17)19)15(20)21-4-2/h5-6,8,18H,3-4,7H2,1-2H3
InChIKeyMHLWWHUFXNFRFR-UHFFFAOYSA-N
XLogP3.06
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-4-hydroxy-2-oxo-1-propylquinoline-3-carboxylate?
The IUPAC name of ethyl 6-bromo-4-hydroxy-2-oxo-1-propylquinoline-3-carboxylate (CID 54680868) is ethyl 6-bromo-4-hydroxy-2-oxo-1-propylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-hydroxy-2-oxo-1-propylquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-hydroxy-2-oxo-1-propylquinoline-3-carboxylate is CCCn1c(=O)c(C(=O)OCC)c(O)c2cc(Br)ccc21.
What is the InChIKey of ethyl 6-bromo-4-hydroxy-2-oxo-1-propylquinoline-3-carboxylate?
The InChIKey is MHLWWHUFXNFRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4/c1-3-7-17-11-6-5-9(16)8-10(11)13(18)12(14(17)19)15(20)21-4-2/h5-6,8,18H,3-4,7H2,1-2H3.
What are the key properties of ethyl 6-bromo-4-hydroxy-2-oxo-1-propylquinoline-3-carboxylate?
ethyl 6-bromo-4-hydroxy-2-oxo-1-propylquinoline-3-carboxylate has a molecular weight of 354.20 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-4-hydroxy-2-oxo-1-propylquinoline-3-carboxylate is sourced from PubChem (CID 54680868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).