ethyl 5,7-dichloro-4-oxo-1H-quinoline-3-carboxylate

C12H9Cl2NO3 — CID 735349

IUPACethyl 5,7-dichloro-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cc(Cl)cc(Cl)c2c1=O
InChIInChI=1S/C12H9Cl2NO3/c1-2-18-12(17)7-5-15-9-4-6(13)3-8(14)10(9)11(7)16/h3-5H,2H2,1H3,(H,15,16)
InChIKeyZGUZVDPXYSBFGE-UHFFFAOYSA-N
MW286.11 g/mol
LogP3.01
Rot. Bonds2

About ethyl 5,7-dichloro-4-oxo-1H-quinoline-3-carboxylate

ethyl 5,7-dichloro-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 735349) has the molecular formula C12H9Cl2NO3 and a molecular weight of 286.11 g/mol. Its IUPAC name is ethyl 5,7-dichloro-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,7-dichloro-4-oxo-1H-quinoline-3-carboxylate
PubChem CID735349
Molecular FormulaC12H9Cl2NO3
Molecular Weight286.11 g/mol
Exact Mass285.00
IUPAC Nameethyl 5,7-dichloro-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cc(Cl)cc(Cl)c2c1=O
InChIInChI=1S/C12H9Cl2NO3/c1-2-18-12(17)7-5-15-9-4-6(13)3-8(14)10(9)11(7)16/h3-5H,2H2,1H3,(H,15,16)
InChIKeyZGUZVDPXYSBFGE-UHFFFAOYSA-N
XLogP3.01
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.11
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,7-dichloro-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 5,7-dichloro-4-oxo-1H-quinoline-3-carboxylate (CID 735349) is ethyl 5,7-dichloro-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 5,7-dichloro-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 5,7-dichloro-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2cc(Cl)cc(Cl)c2c1=O.
What is the InChIKey of ethyl 5,7-dichloro-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is ZGUZVDPXYSBFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO3/c1-2-18-12(17)7-5-15-9-4-6(13)3-8(14)10(9)11(7)16/h3-5H,2H2,1H3,(H,15,16).
What are the key properties of ethyl 5,7-dichloro-4-oxo-1H-quinoline-3-carboxylate?
ethyl 5,7-dichloro-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 286.11 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,7-dichloro-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 735349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).