5-[(6-fluoroquinolin-4-yl)amino]-2-methylbenzoic acid

C17H13FN2O2 — CID 157042730

IUPAC5-[(6-fluoroquinolin-4-yl)amino]-2-methylbenzoic acid
SMILESCc1ccc(Nc2ccnc3ccc(F)cc23)cc1C(=O)O
InChIInChI=1S/C17H13FN2O2/c1-10-2-4-12(9-13(10)17(21)22)20-16-6-7-19-15-5-3-11(18)8-14(15)16/h2-9H,1H3,(H,19,20)(H,21,22)
InChIKeyQKOQOLQFUDTDMP-UHFFFAOYSA-N
MW296.30 g/mol
LogP4.12
Rot. Bonds3

About 5-[(6-fluoroquinolin-4-yl)amino]-2-methylbenzoic acid

5-[(6-fluoroquinolin-4-yl)amino]-2-methylbenzoic acid (PubChem CID 157042730) has the molecular formula C17H13FN2O2 and a molecular weight of 296.30 g/mol. Its IUPAC name is 5-[(6-fluoroquinolin-4-yl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(6-fluoroquinolin-4-yl)amino]-2-methylbenzoic acid
PubChem CID157042730
Molecular FormulaC17H13FN2O2
Molecular Weight296.30 g/mol
Exact Mass296.10
IUPAC Name5-[(6-fluoroquinolin-4-yl)amino]-2-methylbenzoic acid
SMILESCc1ccc(Nc2ccnc3ccc(F)cc23)cc1C(=O)O
InChIInChI=1S/C17H13FN2O2/c1-10-2-4-12(9-13(10)17(21)22)20-16-6-7-19-15-5-3-11(18)8-14(15)16/h2-9H,1H3,(H,19,20)(H,21,22)
InChIKeyQKOQOLQFUDTDMP-UHFFFAOYSA-N
XLogP4.12
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-fluoroquinolin-4-yl)amino]-2-methylbenzoic acid?
The IUPAC name of 5-[(6-fluoroquinolin-4-yl)amino]-2-methylbenzoic acid (CID 157042730) is 5-[(6-fluoroquinolin-4-yl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(6-fluoroquinolin-4-yl)amino]-2-methylbenzoic acid?
The canonical SMILES for 5-[(6-fluoroquinolin-4-yl)amino]-2-methylbenzoic acid is Cc1ccc(Nc2ccnc3ccc(F)cc23)cc1C(=O)O.
What is the InChIKey of 5-[(6-fluoroquinolin-4-yl)amino]-2-methylbenzoic acid?
The InChIKey is QKOQOLQFUDTDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O2/c1-10-2-4-12(9-13(10)17(21)22)20-16-6-7-19-15-5-3-11(18)8-14(15)16/h2-9H,1H3,(H,19,20)(H,21,22).
What are the key properties of 5-[(6-fluoroquinolin-4-yl)amino]-2-methylbenzoic acid?
5-[(6-fluoroquinolin-4-yl)amino]-2-methylbenzoic acid has a molecular weight of 296.30 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-fluoroquinolin-4-yl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 157042730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).