ethyl 8-chloro-1,2-difluoro-4-oxoquinoline-3-carboxylate

C12H8ClF2NO3 — CID 141380803

IUPACethyl 8-chloro-1,2-difluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(F)n(F)c2c(Cl)cccc2c1=O
InChIInChI=1S/C12H8ClF2NO3/c1-2-19-12(18)8-10(17)6-4-3-5-7(13)9(6)16(15)11(8)14/h3-5H,2H2,1H3
InChIKeyLRQUIXJMUNPINJ-UHFFFAOYSA-N
MW287.65 g/mol
LogP2.70
Rot. Bonds2

About ethyl 8-chloro-1,2-difluoro-4-oxoquinoline-3-carboxylate

ethyl 8-chloro-1,2-difluoro-4-oxoquinoline-3-carboxylate (PubChem CID 141380803) has the molecular formula C12H8ClF2NO3 and a molecular weight of 287.65 g/mol. Its IUPAC name is ethyl 8-chloro-1,2-difluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-chloro-1,2-difluoro-4-oxoquinoline-3-carboxylate
PubChem CID141380803
Molecular FormulaC12H8ClF2NO3
Molecular Weight287.65 g/mol
Exact Mass287.02
IUPAC Nameethyl 8-chloro-1,2-difluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(F)n(F)c2c(Cl)cccc2c1=O
InChIInChI=1S/C12H8ClF2NO3/c1-2-19-12(18)8-10(17)6-4-3-5-7(13)9(6)16(15)11(8)14/h3-5H,2H2,1H3
InChIKeyLRQUIXJMUNPINJ-UHFFFAOYSA-N
XLogP2.70
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.65
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-chloro-1,2-difluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 8-chloro-1,2-difluoro-4-oxoquinoline-3-carboxylate (CID 141380803) is ethyl 8-chloro-1,2-difluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-chloro-1,2-difluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 8-chloro-1,2-difluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1c(F)n(F)c2c(Cl)cccc2c1=O.
What is the InChIKey of ethyl 8-chloro-1,2-difluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is LRQUIXJMUNPINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF2NO3/c1-2-19-12(18)8-10(17)6-4-3-5-7(13)9(6)16(15)11(8)14/h3-5H,2H2,1H3.
What are the key properties of ethyl 8-chloro-1,2-difluoro-4-oxoquinoline-3-carboxylate?
ethyl 8-chloro-1,2-difluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 287.65 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-chloro-1,2-difluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 141380803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).