4-(3-chloroanilino)quinoline-3,6-dicarboxylic acid

C17H11ClN2O4 — CID 7749073

IUPAC4-(3-chloroanilino)quinoline-3,6-dicarboxylic acid
SMILESO=C(O)c1ccc2ncc(C(=O)O)c(Nc3cccc(Cl)c3)c2c1
InChIInChI=1S/C17H11ClN2O4/c18-10-2-1-3-11(7-10)20-15-12-6-9(16(21)22)4-5-14(12)19-8-13(15)17(23)24/h1-8H,(H,19,20)(H,21,22)(H,23,24)
InChIKeyXKIHOIBWGOLMNZ-UHFFFAOYSA-N
MW342.74 g/mol
LogP4.03
Rot. Bonds4

About 4-(3-chloroanilino)quinoline-3,6-dicarboxylic acid

4-(3-chloroanilino)quinoline-3,6-dicarboxylic acid (PubChem CID 7749073) has the molecular formula C17H11ClN2O4 and a molecular weight of 342.74 g/mol. Its IUPAC name is 4-(3-chloroanilino)quinoline-3,6-dicarboxylic acid.

Molecular Properties

Compound Name4-(3-chloroanilino)quinoline-3,6-dicarboxylic acid
PubChem CID7749073
Molecular FormulaC17H11ClN2O4
Molecular Weight342.74 g/mol
Exact Mass342.04
IUPAC Name4-(3-chloroanilino)quinoline-3,6-dicarboxylic acid
SMILESO=C(O)c1ccc2ncc(C(=O)O)c(Nc3cccc(Cl)c3)c2c1
InChIInChI=1S/C17H11ClN2O4/c18-10-2-1-3-11(7-10)20-15-12-6-9(16(21)22)4-5-14(12)19-8-13(15)17(23)24/h1-8H,(H,19,20)(H,21,22)(H,23,24)
InChIKeyXKIHOIBWGOLMNZ-UHFFFAOYSA-N
XLogP4.03
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroanilino)quinoline-3,6-dicarboxylic acid?
The IUPAC name of 4-(3-chloroanilino)quinoline-3,6-dicarboxylic acid (CID 7749073) is 4-(3-chloroanilino)quinoline-3,6-dicarboxylic acid.
What is the SMILES notation for 4-(3-chloroanilino)quinoline-3,6-dicarboxylic acid?
The canonical SMILES for 4-(3-chloroanilino)quinoline-3,6-dicarboxylic acid is O=C(O)c1ccc2ncc(C(=O)O)c(Nc3cccc(Cl)c3)c2c1.
What is the InChIKey of 4-(3-chloroanilino)quinoline-3,6-dicarboxylic acid?
The InChIKey is XKIHOIBWGOLMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O4/c18-10-2-1-3-11(7-10)20-15-12-6-9(16(21)22)4-5-14(12)19-8-13(15)17(23)24/h1-8H,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 4-(3-chloroanilino)quinoline-3,6-dicarboxylic acid?
4-(3-chloroanilino)quinoline-3,6-dicarboxylic acid has a molecular weight of 342.74 g/mol, XLogP of 4.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroanilino)quinoline-3,6-dicarboxylic acid is sourced from PubChem (CID 7749073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).