4-(quinolin-2-ylamino)benzene-1,3-dicarboxylic acid

C17H12N2O4 — CID 154113616

IUPAC4-(quinolin-2-ylamino)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(Nc2ccc3ccccc3n2)c(C(=O)O)c1
InChIInChI=1S/C17H12N2O4/c20-16(21)11-5-7-14(12(9-11)17(22)23)19-15-8-6-10-3-1-2-4-13(10)18-15/h1-9H,(H,18,19)(H,20,21)(H,22,23)
InChIKeyOPWGQSSVKMOEQO-UHFFFAOYSA-N
MW308.29 g/mol
LogP3.37
Rot. Bonds4

About 4-(quinolin-2-ylamino)benzene-1,3-dicarboxylic acid

4-(quinolin-2-ylamino)benzene-1,3-dicarboxylic acid (PubChem CID 154113616) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is 4-(quinolin-2-ylamino)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(quinolin-2-ylamino)benzene-1,3-dicarboxylic acid
PubChem CID154113616
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name4-(quinolin-2-ylamino)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(Nc2ccc3ccccc3n2)c(C(=O)O)c1
InChIInChI=1S/C17H12N2O4/c20-16(21)11-5-7-14(12(9-11)17(22)23)19-15-8-6-10-3-1-2-4-13(10)18-15/h1-9H,(H,18,19)(H,20,21)(H,22,23)
InChIKeyOPWGQSSVKMOEQO-UHFFFAOYSA-N
XLogP3.37
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(quinolin-2-ylamino)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-(quinolin-2-ylamino)benzene-1,3-dicarboxylic acid (CID 154113616) is 4-(quinolin-2-ylamino)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(quinolin-2-ylamino)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(quinolin-2-ylamino)benzene-1,3-dicarboxylic acid is O=C(O)c1ccc(Nc2ccc3ccccc3n2)c(C(=O)O)c1.
What is the InChIKey of 4-(quinolin-2-ylamino)benzene-1,3-dicarboxylic acid?
The InChIKey is OPWGQSSVKMOEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c20-16(21)11-5-7-14(12(9-11)17(22)23)19-15-8-6-10-3-1-2-4-13(10)18-15/h1-9H,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 4-(quinolin-2-ylamino)benzene-1,3-dicarboxylic acid?
4-(quinolin-2-ylamino)benzene-1,3-dicarboxylic acid has a molecular weight of 308.29 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(quinolin-2-ylamino)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 154113616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).