5-(3,4-diaminophenyl)-8-hydroxy-2-methylquinoline-7-carboxylic acid

C17H15N3O3 — CID 134833238

IUPAC5-(3,4-diaminophenyl)-8-hydroxy-2-methylquinoline-7-carboxylic acid
SMILESCc1ccc2c(-c3ccc(N)c(N)c3)cc(C(=O)O)c(O)c2n1
InChIInChI=1S/C17H15N3O3/c1-8-2-4-10-11(9-3-5-13(18)14(19)6-9)7-12(17(22)23)16(21)15(10)20-8/h2-7,21H,18-19H2,1H3,(H,22,23)
InChIKeyHHXKCXLPASAPJG-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.78
Rot. Bonds2

About 5-(3,4-diaminophenyl)-8-hydroxy-2-methylquinoline-7-carboxylic acid

5-(3,4-diaminophenyl)-8-hydroxy-2-methylquinoline-7-carboxylic acid (PubChem CID 134833238) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 5-(3,4-diaminophenyl)-8-hydroxy-2-methylquinoline-7-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-diaminophenyl)-8-hydroxy-2-methylquinoline-7-carboxylic acid
PubChem CID134833238
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name5-(3,4-diaminophenyl)-8-hydroxy-2-methylquinoline-7-carboxylic acid
SMILESCc1ccc2c(-c3ccc(N)c(N)c3)cc(C(=O)O)c(O)c2n1
InChIInChI=1S/C17H15N3O3/c1-8-2-4-10-11(9-3-5-13(18)14(19)6-9)7-12(17(22)23)16(21)15(10)20-8/h2-7,21H,18-19H2,1H3,(H,22,23)
InChIKeyHHXKCXLPASAPJG-UHFFFAOYSA-N
XLogP2.78
TPSA122.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-diaminophenyl)-8-hydroxy-2-methylquinoline-7-carboxylic acid?
The IUPAC name of 5-(3,4-diaminophenyl)-8-hydroxy-2-methylquinoline-7-carboxylic acid (CID 134833238) is 5-(3,4-diaminophenyl)-8-hydroxy-2-methylquinoline-7-carboxylic acid.
What is the SMILES notation for 5-(3,4-diaminophenyl)-8-hydroxy-2-methylquinoline-7-carboxylic acid?
The canonical SMILES for 5-(3,4-diaminophenyl)-8-hydroxy-2-methylquinoline-7-carboxylic acid is Cc1ccc2c(-c3ccc(N)c(N)c3)cc(C(=O)O)c(O)c2n1.
What is the InChIKey of 5-(3,4-diaminophenyl)-8-hydroxy-2-methylquinoline-7-carboxylic acid?
The InChIKey is HHXKCXLPASAPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-8-2-4-10-11(9-3-5-13(18)14(19)6-9)7-12(17(22)23)16(21)15(10)20-8/h2-7,21H,18-19H2,1H3,(H,22,23).
What are the key properties of 5-(3,4-diaminophenyl)-8-hydroxy-2-methylquinoline-7-carboxylic acid?
5-(3,4-diaminophenyl)-8-hydroxy-2-methylquinoline-7-carboxylic acid has a molecular weight of 309.33 g/mol, XLogP of 2.78, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-diaminophenyl)-8-hydroxy-2-methylquinoline-7-carboxylic acid is sourced from PubChem (CID 134833238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).