4-amino-1-(4-aminophenyl)-7-bromo-6-fluoro-2-oxoquinoline-3-carboxylic acid

C16H11BrFN3O3 — CID 170168280

IUPAC4-amino-1-(4-aminophenyl)-7-bromo-6-fluoro-2-oxoquinoline-3-carboxylic acid
SMILESNc1ccc(-n2c(=O)c(C(=O)O)c(N)c3cc(F)c(Br)cc32)cc1
InChIInChI=1S/C16H11BrFN3O3/c17-10-6-12-9(5-11(10)18)14(20)13(16(23)24)15(22)21(12)8-3-1-7(19)2-4-8/h1-6H,19-20H2,(H,23,24)
InChIKeyIWMXEUWQMIEIGX-UHFFFAOYSA-N
MW392.18 g/mol
LogP2.75
Rot. Bonds2

About 4-amino-1-(4-aminophenyl)-7-bromo-6-fluoro-2-oxoquinoline-3-carboxylic acid

4-amino-1-(4-aminophenyl)-7-bromo-6-fluoro-2-oxoquinoline-3-carboxylic acid (PubChem CID 170168280) has the molecular formula C16H11BrFN3O3 and a molecular weight of 392.18 g/mol. Its IUPAC name is 4-amino-1-(4-aminophenyl)-7-bromo-6-fluoro-2-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-(4-aminophenyl)-7-bromo-6-fluoro-2-oxoquinoline-3-carboxylic acid
PubChem CID170168280
Molecular FormulaC16H11BrFN3O3
Molecular Weight392.18 g/mol
Exact Mass391.00
IUPAC Name4-amino-1-(4-aminophenyl)-7-bromo-6-fluoro-2-oxoquinoline-3-carboxylic acid
SMILESNc1ccc(-n2c(=O)c(C(=O)O)c(N)c3cc(F)c(Br)cc32)cc1
InChIInChI=1S/C16H11BrFN3O3/c17-10-6-12-9(5-11(10)18)14(20)13(16(23)24)15(22)21(12)8-3-1-7(19)2-4-8/h1-6H,19-20H2,(H,23,24)
InChIKeyIWMXEUWQMIEIGX-UHFFFAOYSA-N
XLogP2.75
TPSA111.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.18
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-aminophenyl)-7-bromo-6-fluoro-2-oxoquinoline-3-carboxylic acid?
The IUPAC name of 4-amino-1-(4-aminophenyl)-7-bromo-6-fluoro-2-oxoquinoline-3-carboxylic acid (CID 170168280) is 4-amino-1-(4-aminophenyl)-7-bromo-6-fluoro-2-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 4-amino-1-(4-aminophenyl)-7-bromo-6-fluoro-2-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 4-amino-1-(4-aminophenyl)-7-bromo-6-fluoro-2-oxoquinoline-3-carboxylic acid is Nc1ccc(-n2c(=O)c(C(=O)O)c(N)c3cc(F)c(Br)cc32)cc1.
What is the InChIKey of 4-amino-1-(4-aminophenyl)-7-bromo-6-fluoro-2-oxoquinoline-3-carboxylic acid?
The InChIKey is IWMXEUWQMIEIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFN3O3/c17-10-6-12-9(5-11(10)18)14(20)13(16(23)24)15(22)21(12)8-3-1-7(19)2-4-8/h1-6H,19-20H2,(H,23,24).
What are the key properties of 4-amino-1-(4-aminophenyl)-7-bromo-6-fluoro-2-oxoquinoline-3-carboxylic acid?
4-amino-1-(4-aminophenyl)-7-bromo-6-fluoro-2-oxoquinoline-3-carboxylic acid has a molecular weight of 392.18 g/mol, XLogP of 2.75, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-aminophenyl)-7-bromo-6-fluoro-2-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 170168280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).