(5-chloro-1-cyclopropyl-7,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate

C13H8ClF2NO4 — CID 67847636

IUPAC(5-chloro-1-cyclopropyl-7,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
SMILESO=C(O)Oc1cn(C2CC2)c2c(F)c(F)cc(Cl)c2c1=O
InChIInChI=1S/C13H8ClF2NO4/c14-6-3-7(15)10(16)11-9(6)12(18)8(21-13(19)20)4-17(11)5-1-2-5/h3-5H,1-2H2,(H,19,20)
InChIKeyZVKKIVPBXYLPGI-UHFFFAOYSA-N
MW315.66 g/mol
LogP3.32
Rot. Bonds2

About (5-chloro-1-cyclopropyl-7,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate

(5-chloro-1-cyclopropyl-7,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate (PubChem CID 67847636) has the molecular formula C13H8ClF2NO4 and a molecular weight of 315.66 g/mol. Its IUPAC name is (5-chloro-1-cyclopropyl-7,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate.

Molecular Properties

Compound Name(5-chloro-1-cyclopropyl-7,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
PubChem CID67847636
Molecular FormulaC13H8ClF2NO4
Molecular Weight315.66 g/mol
Exact Mass315.01
IUPAC Name(5-chloro-1-cyclopropyl-7,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
SMILESO=C(O)Oc1cn(C2CC2)c2c(F)c(F)cc(Cl)c2c1=O
InChIInChI=1S/C13H8ClF2NO4/c14-6-3-7(15)10(16)11-9(6)12(18)8(21-13(19)20)4-17(11)5-1-2-5/h3-5H,1-2H2,(H,19,20)
InChIKeyZVKKIVPBXYLPGI-UHFFFAOYSA-N
XLogP3.32
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.66
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-cyclopropyl-7,8-difluoro-5-methyl-4-oxoquinolin-3-yl) hydrogen carbonate
CID 67847641
[1-cyclopropyl-7,8-difluoro-4-oxo-5-(trifluoromethyl)quinolin-3-yl] hydrogen carbonate
CID 67690625
(6-chloro-1-cyclopropyl-8-fluoro-7-hydrazinyl-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70462754
(7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70448131
(7-chloro-1-cyclopropyl-8-methyl-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70473106
[6-chloro-1-cyclopropyl-8-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70412082
[1-cyclopropyl-5,6,8-trifluoro-4-oxo-7-[4-(3-oxobutyl)piperazin-1-yl]quinolin-3-yl] hydrogen carbonate
CID 70418123
[8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70354136
[1-cyclopropyl-5-ethenyl-6,8-difluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 22364250
2-[3-carboxyoxy-1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-5-yl]sulfanylacetic acid
CID 70419054
[1-cyclopropyl-7-[(2R,3S)-3-(dimethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67797137
[5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67802337

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1-cyclopropyl-7,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate?
The IUPAC name of (5-chloro-1-cyclopropyl-7,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate (CID 67847636) is (5-chloro-1-cyclopropyl-7,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate.
What is the SMILES notation for (5-chloro-1-cyclopropyl-7,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate?
The canonical SMILES for (5-chloro-1-cyclopropyl-7,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate is O=C(O)Oc1cn(C2CC2)c2c(F)c(F)cc(Cl)c2c1=O.
What is the InChIKey of (5-chloro-1-cyclopropyl-7,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate?
The InChIKey is ZVKKIVPBXYLPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF2NO4/c14-6-3-7(15)10(16)11-9(6)12(18)8(21-13(19)20)4-17(11)5-1-2-5/h3-5H,1-2H2,(H,19,20).
What are the key properties of (5-chloro-1-cyclopropyl-7,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate?
(5-chloro-1-cyclopropyl-7,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate has a molecular weight of 315.66 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1-cyclopropyl-7,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate is sourced from PubChem (CID 67847636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).