ethyl 7-chloro-4-oxo-1H-quinoline-2-carboxylate

C12H10ClNO3 — CID 13210713

IUPACethyl 7-chloro-4-oxo-1H-quinoline-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2ccc(Cl)cc2[nH]1
InChIInChI=1S/C12H10ClNO3/c1-2-17-12(16)10-6-11(15)8-4-3-7(13)5-9(8)14-10/h3-6H,2H2,1H3,(H,14,15)
InChIKeyMPFLWPZPVZUSCC-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.36
Rot. Bonds2

About ethyl 7-chloro-4-oxo-1H-quinoline-2-carboxylate

ethyl 7-chloro-4-oxo-1H-quinoline-2-carboxylate (PubChem CID 13210713) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is ethyl 7-chloro-4-oxo-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-4-oxo-1H-quinoline-2-carboxylate
PubChem CID13210713
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Nameethyl 7-chloro-4-oxo-1H-quinoline-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2ccc(Cl)cc2[nH]1
InChIInChI=1S/C12H10ClNO3/c1-2-17-12(16)10-6-11(15)8-4-3-7(13)5-9(8)14-10/h3-6H,2H2,1H3,(H,14,15)
InChIKeyMPFLWPZPVZUSCC-UHFFFAOYSA-N
XLogP2.36
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-4-oxo-1H-quinoline-2-carboxylate?
The IUPAC name of ethyl 7-chloro-4-oxo-1H-quinoline-2-carboxylate (CID 13210713) is ethyl 7-chloro-4-oxo-1H-quinoline-2-carboxylate.
What is the SMILES notation for ethyl 7-chloro-4-oxo-1H-quinoline-2-carboxylate?
The canonical SMILES for ethyl 7-chloro-4-oxo-1H-quinoline-2-carboxylate is CCOC(=O)c1cc(=O)c2ccc(Cl)cc2[nH]1.
What is the InChIKey of ethyl 7-chloro-4-oxo-1H-quinoline-2-carboxylate?
The InChIKey is MPFLWPZPVZUSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c1-2-17-12(16)10-6-11(15)8-4-3-7(13)5-9(8)14-10/h3-6H,2H2,1H3,(H,14,15).
What are the key properties of ethyl 7-chloro-4-oxo-1H-quinoline-2-carboxylate?
ethyl 7-chloro-4-oxo-1H-quinoline-2-carboxylate has a molecular weight of 251.67 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-4-oxo-1H-quinoline-2-carboxylate is sourced from PubChem (CID 13210713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).