4-(3-carboxy-4-hydroxyanilino)quinazoline-7-carboxylic acid

C16H11N3O5 — CID 1414259

IUPAC4-(3-carboxy-4-hydroxyanilino)quinazoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(Nc3ccc(O)c(C(=O)O)c3)ncnc2c1
InChIInChI=1S/C16H11N3O5/c20-13-4-2-9(6-11(13)16(23)24)19-14-10-3-1-8(15(21)22)5-12(10)17-7-18-14/h1-7,20H,(H,21,22)(H,23,24)(H,17,18,19)
InChIKeyGNOUGMGXKOHAST-UHFFFAOYSA-N
MW325.28 g/mol
LogP2.48
Rot. Bonds4

About 4-(3-carboxy-4-hydroxyanilino)quinazoline-7-carboxylic acid

4-(3-carboxy-4-hydroxyanilino)quinazoline-7-carboxylic acid (PubChem CID 1414259) has the molecular formula C16H11N3O5 and a molecular weight of 325.28 g/mol. Its IUPAC name is 4-(3-carboxy-4-hydroxyanilino)quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name4-(3-carboxy-4-hydroxyanilino)quinazoline-7-carboxylic acid
PubChem CID1414259
Molecular FormulaC16H11N3O5
Molecular Weight325.28 g/mol
Exact Mass325.07
IUPAC Name4-(3-carboxy-4-hydroxyanilino)quinazoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(Nc3ccc(O)c(C(=O)O)c3)ncnc2c1
InChIInChI=1S/C16H11N3O5/c20-13-4-2-9(6-11(13)16(23)24)19-14-10-3-1-8(15(21)22)5-12(10)17-7-18-14/h1-7,20H,(H,21,22)(H,23,24)(H,17,18,19)
InChIKeyGNOUGMGXKOHAST-UHFFFAOYSA-N
XLogP2.48
TPSA132.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxy-4-hydroxyanilino)quinazoline-7-carboxylic acid?
The IUPAC name of 4-(3-carboxy-4-hydroxyanilino)quinazoline-7-carboxylic acid (CID 1414259) is 4-(3-carboxy-4-hydroxyanilino)quinazoline-7-carboxylic acid.
What is the SMILES notation for 4-(3-carboxy-4-hydroxyanilino)quinazoline-7-carboxylic acid?
The canonical SMILES for 4-(3-carboxy-4-hydroxyanilino)quinazoline-7-carboxylic acid is O=C(O)c1ccc2c(Nc3ccc(O)c(C(=O)O)c3)ncnc2c1.
What is the InChIKey of 4-(3-carboxy-4-hydroxyanilino)quinazoline-7-carboxylic acid?
The InChIKey is GNOUGMGXKOHAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O5/c20-13-4-2-9(6-11(13)16(23)24)19-14-10-3-1-8(15(21)22)5-12(10)17-7-18-14/h1-7,20H,(H,21,22)(H,23,24)(H,17,18,19).
What are the key properties of 4-(3-carboxy-4-hydroxyanilino)quinazoline-7-carboxylic acid?
4-(3-carboxy-4-hydroxyanilino)quinazoline-7-carboxylic acid has a molecular weight of 325.28 g/mol, XLogP of 2.48, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxy-4-hydroxyanilino)quinazoline-7-carboxylic acid is sourced from PubChem (CID 1414259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).