ethyl 5-chloro-7-fluoroquinoline-3-carboxylate

C12H9ClFNO2 — CID 134987173

IUPACethyl 5-chloro-7-fluoroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(F)cc(Cl)c2c1
InChIInChI=1S/C12H9ClFNO2/c1-2-17-12(16)7-3-9-10(13)4-8(14)5-11(9)15-6-7/h3-6H,2H2,1H3
InChIKeyPNJIDSQVNCIXLG-UHFFFAOYSA-N
MW253.66 g/mol
LogP3.20
Rot. Bonds2

About ethyl 5-chloro-7-fluoroquinoline-3-carboxylate

ethyl 5-chloro-7-fluoroquinoline-3-carboxylate (PubChem CID 134987173) has the molecular formula C12H9ClFNO2 and a molecular weight of 253.66 g/mol. Its IUPAC name is ethyl 5-chloro-7-fluoroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-7-fluoroquinoline-3-carboxylate
PubChem CID134987173
Molecular FormulaC12H9ClFNO2
Molecular Weight253.66 g/mol
Exact Mass253.03
IUPAC Nameethyl 5-chloro-7-fluoroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(F)cc(Cl)c2c1
InChIInChI=1S/C12H9ClFNO2/c1-2-17-12(16)7-3-9-10(13)4-8(14)5-11(9)15-6-7/h3-6H,2H2,1H3
InChIKeyPNJIDSQVNCIXLG-UHFFFAOYSA-N
XLogP3.20
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.66
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-7-fluoroquinoline-3-carboxylate?
The IUPAC name of ethyl 5-chloro-7-fluoroquinoline-3-carboxylate (CID 134987173) is ethyl 5-chloro-7-fluoroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-7-fluoroquinoline-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-7-fluoroquinoline-3-carboxylate is CCOC(=O)c1cnc2cc(F)cc(Cl)c2c1.
What is the InChIKey of ethyl 5-chloro-7-fluoroquinoline-3-carboxylate?
The InChIKey is PNJIDSQVNCIXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO2/c1-2-17-12(16)7-3-9-10(13)4-8(14)5-11(9)15-6-7/h3-6H,2H2,1H3.
What are the key properties of ethyl 5-chloro-7-fluoroquinoline-3-carboxylate?
ethyl 5-chloro-7-fluoroquinoline-3-carboxylate has a molecular weight of 253.66 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-7-fluoroquinoline-3-carboxylate is sourced from PubChem (CID 134987173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).