2-chloroethyl 6-fluoro-4-oxo-1H-quinoline-2-carboxylate

C12H9ClFNO3 — CID 11414541

IUPAC2-chloroethyl 6-fluoro-4-oxo-1H-quinoline-2-carboxylate
SMILESO=C(OCCCl)c1cc(=O)c2cc(F)ccc2[nH]1
InChIInChI=1S/C12H9ClFNO3/c13-3-4-18-12(17)10-6-11(16)8-5-7(14)1-2-9(8)15-10/h1-2,5-6H,3-4H2,(H,15,16)
InChIKeyCEVWPENVCZFFCU-UHFFFAOYSA-N
MW269.66 g/mol
LogP2.06
Rot. Bonds3

About 2-chloroethyl 6-fluoro-4-oxo-1H-quinoline-2-carboxylate

2-chloroethyl 6-fluoro-4-oxo-1H-quinoline-2-carboxylate (PubChem CID 11414541) has the molecular formula C12H9ClFNO3 and a molecular weight of 269.66 g/mol. Its IUPAC name is 2-chloroethyl 6-fluoro-4-oxo-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Name2-chloroethyl 6-fluoro-4-oxo-1H-quinoline-2-carboxylate
PubChem CID11414541
Molecular FormulaC12H9ClFNO3
Molecular Weight269.66 g/mol
Exact Mass269.03
IUPAC Name2-chloroethyl 6-fluoro-4-oxo-1H-quinoline-2-carboxylate
SMILESO=C(OCCCl)c1cc(=O)c2cc(F)ccc2[nH]1
InChIInChI=1S/C12H9ClFNO3/c13-3-4-18-12(17)10-6-11(16)8-5-7(14)1-2-9(8)15-10/h1-2,5-6H,3-4H2,(H,15,16)
InChIKeyCEVWPENVCZFFCU-UHFFFAOYSA-N
XLogP2.06
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.66
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl 6-fluoro-4-oxo-1H-quinoline-2-carboxylate?
The IUPAC name of 2-chloroethyl 6-fluoro-4-oxo-1H-quinoline-2-carboxylate (CID 11414541) is 2-chloroethyl 6-fluoro-4-oxo-1H-quinoline-2-carboxylate.
What is the SMILES notation for 2-chloroethyl 6-fluoro-4-oxo-1H-quinoline-2-carboxylate?
The canonical SMILES for 2-chloroethyl 6-fluoro-4-oxo-1H-quinoline-2-carboxylate is O=C(OCCCl)c1cc(=O)c2cc(F)ccc2[nH]1.
What is the InChIKey of 2-chloroethyl 6-fluoro-4-oxo-1H-quinoline-2-carboxylate?
The InChIKey is CEVWPENVCZFFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO3/c13-3-4-18-12(17)10-6-11(16)8-5-7(14)1-2-9(8)15-10/h1-2,5-6H,3-4H2,(H,15,16).
What are the key properties of 2-chloroethyl 6-fluoro-4-oxo-1H-quinoline-2-carboxylate?
2-chloroethyl 6-fluoro-4-oxo-1H-quinoline-2-carboxylate has a molecular weight of 269.66 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 6-fluoro-4-oxo-1H-quinoline-2-carboxylate is sourced from PubChem (CID 11414541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).