ethyl 2-chloro-7-fluoroquinoline-4-carboxylate

C12H9ClFNO2 — CID 170330637

IUPACethyl 2-chloro-7-fluoroquinoline-4-carboxylate
SMILESCCOC(=O)c1cc(Cl)nc2cc(F)ccc12
InChIInChI=1S/C12H9ClFNO2/c1-2-17-12(16)9-6-11(13)15-10-5-7(14)3-4-8(9)10/h3-6H,2H2,1H3
InChIKeyGSBMOWQLOUHGBF-UHFFFAOYSA-N
MW253.66 g/mol
LogP3.20
Rot. Bonds2

About ethyl 2-chloro-7-fluoroquinoline-4-carboxylate

ethyl 2-chloro-7-fluoroquinoline-4-carboxylate (PubChem CID 170330637) has the molecular formula C12H9ClFNO2 and a molecular weight of 253.66 g/mol. Its IUPAC name is ethyl 2-chloro-7-fluoroquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-7-fluoroquinoline-4-carboxylate
PubChem CID170330637
Molecular FormulaC12H9ClFNO2
Molecular Weight253.66 g/mol
Exact Mass253.03
IUPAC Nameethyl 2-chloro-7-fluoroquinoline-4-carboxylate
SMILESCCOC(=O)c1cc(Cl)nc2cc(F)ccc12
InChIInChI=1S/C12H9ClFNO2/c1-2-17-12(16)9-6-11(13)15-10-5-7(14)3-4-8(9)10/h3-6H,2H2,1H3
InChIKeyGSBMOWQLOUHGBF-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

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-chloro-7-methylquinoline-4-carboxylate
CID 143772126
methyl 2-chloro-6-fluoroquinoline-4-carboxylate
CID 50742482
2-(2-ethoxycarbonyl-4-fluorophenyl)acetic acid
CID 91882242
ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
ethyl 7-fluoro-2-oxo-1H-quinoline-4-carboxylate
CID 162422252
ethyl 6-(2-chloro-4-fluorophenyl)-2-methylpyridine-3-carboxylate
CID 115917522
ethyl 5-fluoro-2-formylbenzoate
CID 124705480
diethyl 6-fluoroquinoline-2,3-dicarboxylate
CID 13351927
ethyl 2-(3,4-dichlorophenyl)-5-fluorobenzoate
CID 134623240
ethyl 7-fluoro-2-(trifluoromethyl)quinoline-3-carboxylate
CID 169224642
ethyl 2-chloro-6-fluoro-1-oxidoquinolin-1-ium-4-carboxylate
CID 70690415
ethyl 2,6-dichloro-3-hydroxypyridine-4-carboxylate
CID 122705836

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-7-fluoroquinoline-4-carboxylate?
The IUPAC name of ethyl 2-chloro-7-fluoroquinoline-4-carboxylate (CID 170330637) is ethyl 2-chloro-7-fluoroquinoline-4-carboxylate.
What is the SMILES notation for ethyl 2-chloro-7-fluoroquinoline-4-carboxylate?
The canonical SMILES for ethyl 2-chloro-7-fluoroquinoline-4-carboxylate is CCOC(=O)c1cc(Cl)nc2cc(F)ccc12.
What is the InChIKey of ethyl 2-chloro-7-fluoroquinoline-4-carboxylate?
The InChIKey is GSBMOWQLOUHGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO2/c1-2-17-12(16)9-6-11(13)15-10-5-7(14)3-4-8(9)10/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-chloro-7-fluoroquinoline-4-carboxylate?
ethyl 2-chloro-7-fluoroquinoline-4-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 2-chloro-7-fluoroquinoline-4-carboxylate is sourced from PubChem (CID 170330637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).