5-bromo-1-cyclopropyl-7,8-difluoro-4-oxoquinoline-3-carboxylic acid

C13H8BrF2NO3 — CID 19379734

IUPAC5-bromo-1-cyclopropyl-7,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2c(F)c(F)cc(Br)c2c1=O
InChIInChI=1S/C13H8BrF2NO3/c14-7-3-8(15)10(16)11-9(7)12(18)6(13(19)20)4-17(11)5-1-2-5/h3-5H,1-2H2,(H,19,20)
InChIKeyWZMZVCGCIYIMEG-UHFFFAOYSA-N
MW344.11 g/mol
LogP3.08
Rot. Bonds2

About 5-bromo-1-cyclopropyl-7,8-difluoro-4-oxoquinoline-3-carboxylic acid

5-bromo-1-cyclopropyl-7,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 19379734) has the molecular formula C13H8BrF2NO3 and a molecular weight of 344.11 g/mol. Its IUPAC name is 5-bromo-1-cyclopropyl-7,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-cyclopropyl-7,8-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID19379734
Molecular FormulaC13H8BrF2NO3
Molecular Weight344.11 g/mol
Exact Mass342.97
IUPAC Name5-bromo-1-cyclopropyl-7,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2c(F)c(F)cc(Br)c2c1=O
InChIInChI=1S/C13H8BrF2NO3/c14-7-3-8(15)10(16)11-9(7)12(18)6(13(19)20)4-17(11)5-1-2-5/h3-5H,1-2H2,(H,19,20)
InChIKeyWZMZVCGCIYIMEG-UHFFFAOYSA-N
XLogP3.08
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.11
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

7-(2-aminoethylsulfanyl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 14555044
1-cyclopropyl-6,8-difluoro-7-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 15636877
1-cyclopropyl-6,8-difluoro-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14651171
1-cyclopropyl-6,8-difluoro-5-methyl-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid
CID 14651197
5-amino-7-tert-butyl-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 20773338
7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 14651174
boric acid;1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 66924300
5-amino-7-(1-aminocyclopropyl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10042562
1-cyclopropyl-7-[3,3-dimethyl-4-(methylamino)pyrrolidin-1-yl]-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 139636866
5-chloro-1-cyclopropyl-6,7-dihydroxy-4-oxoquinoline-3-carboxylic acid
CID 86732837
1-cyclopropyl-5-(dimethylamino)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14006871
1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 10000645

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-cyclopropyl-7,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 5-bromo-1-cyclopropyl-7,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 19379734) is 5-bromo-1-cyclopropyl-7,8-difluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1-cyclopropyl-7,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 5-bromo-1-cyclopropyl-7,8-difluoro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2c(F)c(F)cc(Br)c2c1=O.
What is the InChIKey of 5-bromo-1-cyclopropyl-7,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is WZMZVCGCIYIMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF2NO3/c14-7-3-8(15)10(16)11-9(7)12(18)6(13(19)20)4-17(11)5-1-2-5/h3-5H,1-2H2,(H,19,20).
What are the key properties of 5-bromo-1-cyclopropyl-7,8-difluoro-4-oxoquinoline-3-carboxylic acid?
5-bromo-1-cyclopropyl-7,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 344.11 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-cyclopropyl-7,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 19379734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).