3-chloro-5-methyl-11-oxo-6,6a-dihydro-5H-isoindolo[2,1-a]quinoline-10-carboxylic acid

C18H14ClNO3 — CID 3759260

IUPAC3-chloro-5-methyl-11-oxo-6,6a-dihydro-5H-isoindolo[2,1-a]quinoline-10-carboxylic acid
SMILESCC1CC2c3cccc(C(=O)O)c3C(=O)N2c2ccc(Cl)cc21
InChIInChI=1S/C18H14ClNO3/c1-9-7-15-11-3-2-4-12(18(22)23)16(11)17(21)20(15)14-6-5-10(19)8-13(9)14/h2-6,8-9,15H,7H2,1H3,(H,22,23)
InChIKeyPYHHWEGRVRNGQT-UHFFFAOYSA-N
MW327.77 g/mol
LogP4.25
Rot. Bonds1

About 3-chloro-5-methyl-11-oxo-6,6a-dihydro-5H-isoindolo[2,1-a]quinoline-10-carboxylic acid

3-chloro-5-methyl-11-oxo-6,6a-dihydro-5H-isoindolo[2,1-a]quinoline-10-carboxylic acid (PubChem CID 3759260) has the molecular formula C18H14ClNO3 and a molecular weight of 327.77 g/mol. Its IUPAC name is 3-chloro-5-methyl-11-oxo-6,6a-dihydro-5H-isoindolo[2,1-a]quinoline-10-carboxylic acid.

Molecular Properties

Compound Name3-chloro-5-methyl-11-oxo-6,6a-dihydro-5H-isoindolo[2,1-a]quinoline-10-carboxylic acid
PubChem CID3759260
Molecular FormulaC18H14ClNO3
Molecular Weight327.77 g/mol
Exact Mass327.07
IUPAC Name3-chloro-5-methyl-11-oxo-6,6a-dihydro-5H-isoindolo[2,1-a]quinoline-10-carboxylic acid
SMILESCC1CC2c3cccc(C(=O)O)c3C(=O)N2c2ccc(Cl)cc21
InChIInChI=1S/C18H14ClNO3/c1-9-7-15-11-3-2-4-12(18(22)23)16(11)17(21)20(15)14-6-5-10(19)8-13(9)14/h2-6,8-9,15H,7H2,1H3,(H,22,23)
InChIKeyPYHHWEGRVRNGQT-UHFFFAOYSA-N
XLogP4.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methyl-11-oxo-6,6a-dihydro-5H-isoindolo[2,1-a]quinoline-10-carboxylic acid?
The IUPAC name of 3-chloro-5-methyl-11-oxo-6,6a-dihydro-5H-isoindolo[2,1-a]quinoline-10-carboxylic acid (CID 3759260) is 3-chloro-5-methyl-11-oxo-6,6a-dihydro-5H-isoindolo[2,1-a]quinoline-10-carboxylic acid.
What is the SMILES notation for 3-chloro-5-methyl-11-oxo-6,6a-dihydro-5H-isoindolo[2,1-a]quinoline-10-carboxylic acid?
The canonical SMILES for 3-chloro-5-methyl-11-oxo-6,6a-dihydro-5H-isoindolo[2,1-a]quinoline-10-carboxylic acid is CC1CC2c3cccc(C(=O)O)c3C(=O)N2c2ccc(Cl)cc21.
What is the InChIKey of 3-chloro-5-methyl-11-oxo-6,6a-dihydro-5H-isoindolo[2,1-a]quinoline-10-carboxylic acid?
The InChIKey is PYHHWEGRVRNGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3/c1-9-7-15-11-3-2-4-12(18(22)23)16(11)17(21)20(15)14-6-5-10(19)8-13(9)14/h2-6,8-9,15H,7H2,1H3,(H,22,23).
What are the key properties of 3-chloro-5-methyl-11-oxo-6,6a-dihydro-5H-isoindolo[2,1-a]quinoline-10-carboxylic acid?
3-chloro-5-methyl-11-oxo-6,6a-dihydro-5H-isoindolo[2,1-a]quinoline-10-carboxylic acid has a molecular weight of 327.77 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methyl-11-oxo-6,6a-dihydro-5H-isoindolo[2,1-a]quinoline-10-carboxylic acid is sourced from PubChem (CID 3759260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).