ethyl 2-chloro-6-fluoro-1-oxidoquinolin-1-ium-4-carboxylate

C12H9ClFNO3 — CID 70690415

IUPACethyl 2-chloro-6-fluoro-1-oxidoquinolin-1-ium-4-carboxylate
SMILESCCOC(=O)c1cc(Cl)[n+]([O-])c2ccc(F)cc12
InChIInChI=1S/C12H9ClFNO3/c1-2-18-12(16)9-6-11(13)15(17)10-4-3-7(14)5-8(9)10/h3-6H,2H2,1H3
InChIKeyZOVNVEVWJORTSX-UHFFFAOYSA-N
MW269.66 g/mol
LogP2.44
Rot. Bonds2

About ethyl 2-chloro-6-fluoro-1-oxidoquinolin-1-ium-4-carboxylate

ethyl 2-chloro-6-fluoro-1-oxidoquinolin-1-ium-4-carboxylate (PubChem CID 70690415) has the molecular formula C12H9ClFNO3 and a molecular weight of 269.66 g/mol. Its IUPAC name is ethyl 2-chloro-6-fluoro-1-oxidoquinolin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-6-fluoro-1-oxidoquinolin-1-ium-4-carboxylate
PubChem CID70690415
Molecular FormulaC12H9ClFNO3
Molecular Weight269.66 g/mol
Exact Mass269.03
IUPAC Nameethyl 2-chloro-6-fluoro-1-oxidoquinolin-1-ium-4-carboxylate
SMILESCCOC(=O)c1cc(Cl)[n+]([O-])c2ccc(F)cc12
InChIInChI=1S/C12H9ClFNO3/c1-2-18-12(16)9-6-11(13)15(17)10-4-3-7(14)5-8(9)10/h3-6H,2H2,1H3
InChIKeyZOVNVEVWJORTSX-UHFFFAOYSA-N
XLogP2.44
TPSA53.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.66
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-chloro-7-fluoroquinoline-4-carboxylate
CID 170330637
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CID 115935610
ethane;ethyl 5-fluoro-2-methylbenzoate
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ethyl 2-amino-5-(2-chloro-4-fluorophenoxy)benzoate
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ethyl 6-fluoro-1-oxido-3-oxo-4H-quinoxalin-1-ium-2-carboxylate
CID 58328025
ethyl 3-amino-2-chloro-5-fluorobenzoate
CID 131282121
2-(2-ethoxycarbonyl-4-fluorophenyl)acetic acid
CID 91882242
ethyl 5-fluoro-2-propan-2-yloxybenzoate
CID 82551429
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
ethyl 7-fluoro-2-oxo-1H-quinoline-4-carboxylate
CID 162422252
ethyl 5-fluoro-2-formylbenzoate
CID 124705480
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CID 131143965

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-6-fluoro-1-oxidoquinolin-1-ium-4-carboxylate?
The IUPAC name of ethyl 2-chloro-6-fluoro-1-oxidoquinolin-1-ium-4-carboxylate (CID 70690415) is ethyl 2-chloro-6-fluoro-1-oxidoquinolin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 2-chloro-6-fluoro-1-oxidoquinolin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 2-chloro-6-fluoro-1-oxidoquinolin-1-ium-4-carboxylate is CCOC(=O)c1cc(Cl)[n+]([O-])c2ccc(F)cc12.
What is the InChIKey of ethyl 2-chloro-6-fluoro-1-oxidoquinolin-1-ium-4-carboxylate?
The InChIKey is ZOVNVEVWJORTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO3/c1-2-18-12(16)9-6-11(13)15(17)10-4-3-7(14)5-8(9)10/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-chloro-6-fluoro-1-oxidoquinolin-1-ium-4-carboxylate?
ethyl 2-chloro-6-fluoro-1-oxidoquinolin-1-ium-4-carboxylate has a molecular weight of 269.66 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-6-fluoro-1-oxidoquinolin-1-ium-4-carboxylate is sourced from PubChem (CID 70690415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).