7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate

C13H8BrFNO3- — CID 19807250

IUPAC7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESO=C([O-])c1cn(C2CC2)c2cc(Br)c(F)cc2c1=O
InChIInChI=1S/C13H9BrFNO3/c14-9-4-11-7(3-10(9)15)12(17)8(13(18)19)5-16(11)6-1-2-6/h3-6H,1-2H2,(H,18,19)/p-1
InChIKeyXPLQJYROLBKJQW-UHFFFAOYSA-M
MW325.11 g/mol
LogP1.60
Rot. Bonds2

About 7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate

7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 19807250) has the molecular formula C13H8BrFNO3- and a molecular weight of 325.11 g/mol. Its IUPAC name is 7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Name7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
PubChem CID19807250
Molecular FormulaC13H8BrFNO3-
Molecular Weight325.11 g/mol
Exact Mass323.97
IUPAC Name7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESO=C([O-])c1cn(C2CC2)c2cc(Br)c(F)cc2c1=O
InChIInChI=1S/C13H9BrFNO3/c14-9-4-11-7(3-10(9)15)12(17)8(13(18)19)5-16(11)6-1-2-6/h3-6H,1-2H2,(H,18,19)/p-1
InChIKeyXPLQJYROLBKJQW-UHFFFAOYSA-M
XLogP1.60
TPSA62.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.11
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetyl-1-cyclopropyl-6,7-difluoroquinolin-4-one
CID 59099816
6-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylic acid
CID 22277610
6-bromo-5-fluoro-1-(oxetan-3-yl)indole-3-carboxylic acid
CID 170653145
1-cyclopropyl-6-fluoro-7-(1-hydroxycyclopropyl)-4-oxoquinoline-3-carboxylic acid
CID 139714093
1-cyclopropyl-6-fluoro-7-(3-hydroxycyclobutyl)-4-oxoquinoline-3-carboxylic acid
CID 10313725
propyl 1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 155405950
sodium 7-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 23671555
1-cyclopropyl-6-fluoro-7-(4-iodopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 129154415
1-cyclopropyl-7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 15724453
(2S)-2-amino-4-methylpentanoate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;oxygen(2-);vanadium(4+)
CID 25154790
1-cyclopropyl-7-ethoxy-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 175055513
5,6,7-trifluoro-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate
CID 86616056

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of 7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate (CID 19807250) is 7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for 7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for 7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate is O=C([O-])c1cn(C2CC2)c2cc(Br)c(F)cc2c1=O.
What is the InChIKey of 7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is XPLQJYROLBKJQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9BrFNO3/c14-9-4-11-7(3-10(9)15)12(17)8(13(18)19)5-16(11)6-1-2-6/h3-6H,1-2H2,(H,18,19)/p-1.
What are the key properties of 7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 325.11 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 19807250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).