ethyl 4-chloro-2-oxo-1H-quinoline-3-carboxylate

C12H10ClNO3 — CID 677051

IUPACethyl 4-chloro-2-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(Cl)c2ccccc2[nH]c1=O
InChIInChI=1S/C12H10ClNO3/c1-2-17-12(16)9-10(13)7-5-3-4-6-8(7)14-11(9)15/h3-6H,2H2,1H3,(H,14,15)
InChIKeyKTFCVAZGXKEUSN-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.36
Rot. Bonds2

About ethyl 4-chloro-2-oxo-1H-quinoline-3-carboxylate

ethyl 4-chloro-2-oxo-1H-quinoline-3-carboxylate (PubChem CID 677051) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is ethyl 4-chloro-2-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-2-oxo-1H-quinoline-3-carboxylate
PubChem CID677051
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Nameethyl 4-chloro-2-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(Cl)c2ccccc2[nH]c1=O
InChIInChI=1S/C12H10ClNO3/c1-2-17-12(16)9-10(13)7-5-3-4-6-8(7)14-11(9)15/h3-6H,2H2,1H3,(H,14,15)
InChIKeyKTFCVAZGXKEUSN-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 4-chloro-2-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 4-chloro-2-oxo-1H-quinoline-3-carboxylate (CID 677051) is ethyl 4-chloro-2-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-2-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-2-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c(Cl)c2ccccc2[nH]c1=O.
What is the InChIKey of ethyl 4-chloro-2-oxo-1H-quinoline-3-carboxylate?
The InChIKey is KTFCVAZGXKEUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c1-2-17-12(16)9-10(13)7-5-3-4-6-8(7)14-11(9)15/h3-6H,2H2,1H3,(H,14,15).
What are the key properties of ethyl 4-chloro-2-oxo-1H-quinoline-3-carboxylate?
ethyl 4-chloro-2-oxo-1H-quinoline-3-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 4-chloro-2-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 677051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).