6-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid

C12H10ClNO3 — CID 2806356

IUPAC6-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(Cl)ccc21
InChIInChI=1S/C12H10ClNO3/c1-2-14-6-9(12(16)17)11(15)8-5-7(13)3-4-10(8)14/h3-6H,2H2,1H3,(H,16,17)
InChIKeyYVRGGPBWRTYCDP-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.37
Rot. Bonds2

About 6-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid

6-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 2806356) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is 6-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid
PubChem CID2806356
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Name6-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(Cl)ccc21
InChIInChI=1S/C12H10ClNO3/c1-2-14-6-9(12(16)17)11(15)8-5-7(13)3-4-10(8)14/h3-6H,2H2,1H3,(H,16,17)
InChIKeyYVRGGPBWRTYCDP-UHFFFAOYSA-N
XLogP2.37
TPSA59.30 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 ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Fluoroquinolonic acid
CID 483180
7-Chloro-6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid
CID 57338
3-Quinolinecarboxylic acid, 7-chloro-4-hydroxy-
CID 66579
3-Quinolinecarboxylic acid, 8-chloro-4-hydroxy-, ethyl ester
CID 97160
4-Quinolone-3-carboxylic acid
CID 220875
7-Chloro-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
CID 483169
1-Cyclohexyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
CID 2729105
8-Chloro-4-hydroxyquinoline-3-carboxylic acid
CID 270753
1-Methyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid
CID 720017
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxybutan-2-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
CID 24860405
6-chloro-1,4-dihydro-4-oxo-1-(beta-D-ribofuranosyl)quinoline-3-carboxylic acid
CID 485378
6-[(2,3-Dichlorophenyl)methyl]-1-isopropyl-4-oxo-quinoline-3-carboxylic acid
CID 5276975

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid (CID 2806356) is 6-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is YVRGGPBWRTYCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c1-2-14-6-9(12(16)17)11(15)8-5-7(13)3-4-10(8)14/h3-6H,2H2,1H3,(H,16,17).
What are the key properties of 6-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid?
6-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 251.67 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 2806356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).