2-[(9-fluoro-4,6-dihydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid

C15H12FN3O6 — CID 54738430

About 2-[(9-fluoro-4,6-dihydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid

2-[(9-fluoro-4,6-dihydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid (PubChem CID 54738430) has the molecular formula C15H12FN3O6 and a molecular weight of 349.27 g/mol. Its IUPAC name is 2-[(9-fluoro-4,6-dihydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(9-fluoro-4,6-dihydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
• PubChem CID: 54738430
• Molecular Formula: C15H12FN3O6
• Molecular Weight: 349.27 g/mol
• Exact Mass: 349.07
• IUPAC Name: 2-[(9-fluoro-4,6-dihydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
• SMILES: Cn1c(=O)c(C(=O)NCC(=O)O)c(O)c2cc3c(O)ccc(F)c3n21
• InChI: InChI=1S/C15H12FN3O6/c1-18-15(25)11(14(24)17-5-10(21)22)13(23)8-4-6-9(20)3-2-7(16)12(6)19(8)18/h2-4,20,23H,5H2,1H3,(H,17,24)(H,21,22)
• InChIKey: DUKJDXIUJLBQEA-UHFFFAOYSA-N
• XLogP: 0.16
• TPSA: 133.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.27
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(9-fluoro-4,6-dihydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?

The IUPAC name of 2-[(9-fluoro-4,6-dihydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid (CID 54738430) is 2-[(9-fluoro-4,6-dihydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid.

What is the SMILES notation for 2-[(9-fluoro-4,6-dihydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?

The canonical SMILES for 2-[(9-fluoro-4,6-dihydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid is Cn1c(=O)c(C(=O)NCC(=O)O)c(O)c2cc3c(O)ccc(F)c3n21.

What is the InChIKey of 2-[(9-fluoro-4,6-dihydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?

The InChIKey is DUKJDXIUJLBQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O6/c1-18-15(25)11(14(24)17-5-10(21)22)13(23)8-4-6-9(20)3-2-7(16)12(6)19(8)18/h2-4,20,23H,5H2,1H3,(H,17,24)(H,21,22).

What are the key properties of 2-[(9-fluoro-4,6-dihydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?

2-[(9-fluoro-4,6-dihydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid has a molecular weight of 349.27 g/mol, XLogP of 0.16, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9-fluoro-4,6-dihydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 54738430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).