2-(8-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)acetic acid

C12H12ClNO3 — CID 84635031

IUPAC2-(8-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)acetic acid
SMILESCN1C(=O)CC(CC(=O)O)c2cccc(Cl)c21
InChIInChI=1S/C12H12ClNO3/c1-14-10(15)5-7(6-11(16)17)8-3-2-4-9(13)12(8)14/h2-4,7H,5-6H2,1H3,(H,16,17)
InChIKeyPHEQNPOLUARGJS-UHFFFAOYSA-N
MW253.68 g/mol
LogP2.26
Rot. Bonds2

About 2-(8-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)acetic acid

2-(8-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)acetic acid (PubChem CID 84635031) has the molecular formula C12H12ClNO3 and a molecular weight of 253.68 g/mol. Its IUPAC name is 2-(8-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(8-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)acetic acid
PubChem CID84635031
Molecular FormulaC12H12ClNO3
Molecular Weight253.68 g/mol
Exact Mass253.05
IUPAC Name2-(8-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)acetic acid
SMILESCN1C(=O)CC(CC(=O)O)c2cccc(Cl)c21
InChIInChI=1S/C12H12ClNO3/c1-14-10(15)5-7(6-11(16)17)8-3-2-4-9(13)12(8)14/h2-4,7H,5-6H2,1H3,(H,16,17)
InChIKeyPHEQNPOLUARGJS-UHFFFAOYSA-N
XLogP2.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)acetic acid?
The IUPAC name of 2-(8-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)acetic acid (CID 84635031) is 2-(8-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)acetic acid.
What is the SMILES notation for 2-(8-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)acetic acid?
The canonical SMILES for 2-(8-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)acetic acid is CN1C(=O)CC(CC(=O)O)c2cccc(Cl)c21.
What is the InChIKey of 2-(8-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)acetic acid?
The InChIKey is PHEQNPOLUARGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-14-10(15)5-7(6-11(16)17)8-3-2-4-9(13)12(8)14/h2-4,7H,5-6H2,1H3,(H,16,17).
What are the key properties of 2-(8-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)acetic acid?
2-(8-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)acetic acid has a molecular weight of 253.68 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)acetic acid is sourced from PubChem (CID 84635031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).