5-bromo-1-heptan-4-yl-4-oxoquinoline-3-carboxylic acid

C17H20BrNO3 — CID 123954572

IUPAC5-bromo-1-heptan-4-yl-4-oxoquinoline-3-carboxylic acid
SMILESCCCC(CCC)n1cc(C(=O)O)c(=O)c2c(Br)cccc21
InChIInChI=1S/C17H20BrNO3/c1-3-6-11(7-4-2)19-10-12(17(21)22)16(20)15-13(18)8-5-9-14(15)19/h5,8-11H,3-4,6-7H2,1-2H3,(H,21,22)
InChIKeyLTAYTWBDXOMNBH-UHFFFAOYSA-N
MW366.26 g/mol
LogP4.60
Rot. Bonds6

About 5-bromo-1-heptan-4-yl-4-oxoquinoline-3-carboxylic acid

5-bromo-1-heptan-4-yl-4-oxoquinoline-3-carboxylic acid (PubChem CID 123954572) has the molecular formula C17H20BrNO3 and a molecular weight of 366.26 g/mol. Its IUPAC name is 5-bromo-1-heptan-4-yl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-heptan-4-yl-4-oxoquinoline-3-carboxylic acid
PubChem CID123954572
Molecular FormulaC17H20BrNO3
Molecular Weight366.26 g/mol
Exact Mass365.06
IUPAC Name5-bromo-1-heptan-4-yl-4-oxoquinoline-3-carboxylic acid
SMILESCCCC(CCC)n1cc(C(=O)O)c(=O)c2c(Br)cccc21
InChIInChI=1S/C17H20BrNO3/c1-3-6-11(7-4-2)19-10-12(17(21)22)16(20)15-13(18)8-5-9-14(15)19/h5,8-11H,3-4,6-7H2,1-2H3,(H,21,22)
InChIKeyLTAYTWBDXOMNBH-UHFFFAOYSA-N
XLogP4.60
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-heptan-4-yl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 5-bromo-1-heptan-4-yl-4-oxoquinoline-3-carboxylic acid (CID 123954572) is 5-bromo-1-heptan-4-yl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1-heptan-4-yl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 5-bromo-1-heptan-4-yl-4-oxoquinoline-3-carboxylic acid is CCCC(CCC)n1cc(C(=O)O)c(=O)c2c(Br)cccc21.
What is the InChIKey of 5-bromo-1-heptan-4-yl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is LTAYTWBDXOMNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO3/c1-3-6-11(7-4-2)19-10-12(17(21)22)16(20)15-13(18)8-5-9-14(15)19/h5,8-11H,3-4,6-7H2,1-2H3,(H,21,22).
What are the key properties of 5-bromo-1-heptan-4-yl-4-oxoquinoline-3-carboxylic acid?
5-bromo-1-heptan-4-yl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 366.26 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-heptan-4-yl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 123954572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).