ethyl 6-bromo-2-chloro-8-fluoro-1,2-dihydroquinoline-3-carboxylate

C12H10BrClFNO2 — CID 156621620

IUPACethyl 6-bromo-2-chloro-8-fluoro-1,2-dihydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=Cc2cc(Br)cc(F)c2NC1Cl
InChIInChI=1S/C12H10BrClFNO2/c1-2-18-12(17)8-4-6-3-7(13)5-9(15)10(6)16-11(8)14/h3-5,11,16H,2H2,1H3
InChIKeyPMUWOPXOLKZWID-UHFFFAOYSA-N
MW334.57 g/mol
LogP3.53
Rot. Bonds2

About ethyl 6-bromo-2-chloro-8-fluoro-1,2-dihydroquinoline-3-carboxylate

ethyl 6-bromo-2-chloro-8-fluoro-1,2-dihydroquinoline-3-carboxylate (PubChem CID 156621620) has the molecular formula C12H10BrClFNO2 and a molecular weight of 334.57 g/mol. Its IUPAC name is ethyl 6-bromo-2-chloro-8-fluoro-1,2-dihydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-2-chloro-8-fluoro-1,2-dihydroquinoline-3-carboxylate
PubChem CID156621620
Molecular FormulaC12H10BrClFNO2
Molecular Weight334.57 g/mol
Exact Mass332.96
IUPAC Nameethyl 6-bromo-2-chloro-8-fluoro-1,2-dihydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=Cc2cc(Br)cc(F)c2NC1Cl
InChIInChI=1S/C12H10BrClFNO2/c1-2-18-12(17)8-4-6-3-7(13)5-9(15)10(6)16-11(8)14/h3-5,11,16H,2H2,1H3
InChIKeyPMUWOPXOLKZWID-UHFFFAOYSA-N
XLogP3.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.57
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-2-chloro-8-fluoro-1,2-dihydroquinoline-3-carboxylate?
The IUPAC name of ethyl 6-bromo-2-chloro-8-fluoro-1,2-dihydroquinoline-3-carboxylate (CID 156621620) is ethyl 6-bromo-2-chloro-8-fluoro-1,2-dihydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-2-chloro-8-fluoro-1,2-dihydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-2-chloro-8-fluoro-1,2-dihydroquinoline-3-carboxylate is CCOC(=O)C1=Cc2cc(Br)cc(F)c2NC1Cl.
What is the InChIKey of ethyl 6-bromo-2-chloro-8-fluoro-1,2-dihydroquinoline-3-carboxylate?
The InChIKey is PMUWOPXOLKZWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClFNO2/c1-2-18-12(17)8-4-6-3-7(13)5-9(15)10(6)16-11(8)14/h3-5,11,16H,2H2,1H3.
What are the key properties of ethyl 6-bromo-2-chloro-8-fluoro-1,2-dihydroquinoline-3-carboxylate?
ethyl 6-bromo-2-chloro-8-fluoro-1,2-dihydroquinoline-3-carboxylate has a molecular weight of 334.57 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-2-chloro-8-fluoro-1,2-dihydroquinoline-3-carboxylate is sourced from PubChem (CID 156621620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).