3,4-difluoro-2-[(6-methylpyridazin-3-yl)amino]benzoic acid

C12H9F2N3O2 — CID 71103001

IUPAC3,4-difluoro-2-[(6-methylpyridazin-3-yl)amino]benzoic acid
SMILESCc1ccc(Nc2c(C(=O)O)ccc(F)c2F)nn1
InChIInChI=1S/C12H9F2N3O2/c1-6-2-5-9(17-16-6)15-11-7(12(18)19)3-4-8(13)10(11)14/h2-5H,1H3,(H,15,17)(H,18,19)
InChIKeyGZQYTDGGLPXJEJ-UHFFFAOYSA-N
MW265.22 g/mol
LogP2.51
Rot. Bonds3

About 3,4-difluoro-2-[(6-methylpyridazin-3-yl)amino]benzoic acid

3,4-difluoro-2-[(6-methylpyridazin-3-yl)amino]benzoic acid (PubChem CID 71103001) has the molecular formula C12H9F2N3O2 and a molecular weight of 265.22 g/mol. Its IUPAC name is 3,4-difluoro-2-[(6-methylpyridazin-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name3,4-difluoro-2-[(6-methylpyridazin-3-yl)amino]benzoic acid
PubChem CID71103001
Molecular FormulaC12H9F2N3O2
Molecular Weight265.22 g/mol
Exact Mass265.07
IUPAC Name3,4-difluoro-2-[(6-methylpyridazin-3-yl)amino]benzoic acid
SMILESCc1ccc(Nc2c(C(=O)O)ccc(F)c2F)nn1
InChIInChI=1S/C12H9F2N3O2/c1-6-2-5-9(17-16-6)15-11-7(12(18)19)3-4-8(13)10(11)14/h2-5H,1H3,(H,15,17)(H,18,19)
InChIKeyGZQYTDGGLPXJEJ-UHFFFAOYSA-N
XLogP2.51
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-[(6-methylpyridazin-3-yl)amino]benzoic acid?
The IUPAC name of 3,4-difluoro-2-[(6-methylpyridazin-3-yl)amino]benzoic acid (CID 71103001) is 3,4-difluoro-2-[(6-methylpyridazin-3-yl)amino]benzoic acid.
What is the SMILES notation for 3,4-difluoro-2-[(6-methylpyridazin-3-yl)amino]benzoic acid?
The canonical SMILES for 3,4-difluoro-2-[(6-methylpyridazin-3-yl)amino]benzoic acid is Cc1ccc(Nc2c(C(=O)O)ccc(F)c2F)nn1.
What is the InChIKey of 3,4-difluoro-2-[(6-methylpyridazin-3-yl)amino]benzoic acid?
The InChIKey is GZQYTDGGLPXJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O2/c1-6-2-5-9(17-16-6)15-11-7(12(18)19)3-4-8(13)10(11)14/h2-5H,1H3,(H,15,17)(H,18,19).
What are the key properties of 3,4-difluoro-2-[(6-methylpyridazin-3-yl)amino]benzoic acid?
3,4-difluoro-2-[(6-methylpyridazin-3-yl)amino]benzoic acid has a molecular weight of 265.22 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-[(6-methylpyridazin-3-yl)amino]benzoic acid is sourced from PubChem (CID 71103001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).