3-fluoro-4-(pyridazine-4-carbonylamino)benzoic acid

C12H8FN3O3 — CID 112555172

IUPAC3-fluoro-4-(pyridazine-4-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ccnnc2)c(F)c1
InChIInChI=1S/C12H8FN3O3/c13-9-5-7(12(18)19)1-2-10(9)16-11(17)8-3-4-14-15-6-8/h1-6H,(H,16,17)(H,18,19)
InChIKeyKTTFRJAGHHIOHB-UHFFFAOYSA-N
MW261.21 g/mol
LogP1.57
Rot. Bonds3

About 3-fluoro-4-(pyridazine-4-carbonylamino)benzoic acid

3-fluoro-4-(pyridazine-4-carbonylamino)benzoic acid (PubChem CID 112555172) has the molecular formula C12H8FN3O3 and a molecular weight of 261.21 g/mol. Its IUPAC name is 3-fluoro-4-(pyridazine-4-carbonylamino)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(pyridazine-4-carbonylamino)benzoic acid
PubChem CID112555172
Molecular FormulaC12H8FN3O3
Molecular Weight261.21 g/mol
Exact Mass261.05
IUPAC Name3-fluoro-4-(pyridazine-4-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ccnnc2)c(F)c1
InChIInChI=1S/C12H8FN3O3/c13-9-5-7(12(18)19)1-2-10(9)16-11(17)8-3-4-14-15-6-8/h1-6H,(H,16,17)(H,18,19)
InChIKeyKTTFRJAGHHIOHB-UHFFFAOYSA-N
XLogP1.57
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-(pyridazine-4-carbonylamino)benzoic acid
CID 113352863
N-(4-bromo-2-fluorophenyl)pyridazine-4-carboxamide
CID 112702158
3-fluoro-4-(pyrimidine-5-carbonylamino)benzoic acid
CID 102921504
4-[(2-chloropyridine-4-carbonyl)amino]-3-fluorobenzoic acid
CID 103871818
3-fluoro-4-[(5-fluoropyridine-3-carbonyl)amino]benzoic acid
CID 115867825
4-[(3,4-dichlorobenzoyl)amino]-3-fluorobenzoic acid
CID 63190261
3-fluoro-4-(thiadiazole-5-carbonylamino)benzoic acid
CID 55157917
4-[(4-amino-3-fluorobenzoyl)amino]-3-fluorobenzoic acid
CID 63189025
4-[(3,4-dihydroxybenzoyl)amino]-3-fluorobenzoic acid
CID 107728087
4-[(3,5-dimethylbenzoyl)amino]-3-fluorobenzoic acid
CID 63189775
3-fluoro-4-(1,2-oxazole-5-carbonylamino)benzoic acid
CID 63189912
3-fluoro-4-[(3-hydroxypyridine-2-carbonyl)amino]benzoic acid
CID 63189731

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(pyridazine-4-carbonylamino)benzoic acid?
The IUPAC name of 3-fluoro-4-(pyridazine-4-carbonylamino)benzoic acid (CID 112555172) is 3-fluoro-4-(pyridazine-4-carbonylamino)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(pyridazine-4-carbonylamino)benzoic acid?
The canonical SMILES for 3-fluoro-4-(pyridazine-4-carbonylamino)benzoic acid is O=C(O)c1ccc(NC(=O)c2ccnnc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(pyridazine-4-carbonylamino)benzoic acid?
The InChIKey is KTTFRJAGHHIOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O3/c13-9-5-7(12(18)19)1-2-10(9)16-11(17)8-3-4-14-15-6-8/h1-6H,(H,16,17)(H,18,19).
What are the key properties of 3-fluoro-4-(pyridazine-4-carbonylamino)benzoic acid?
3-fluoro-4-(pyridazine-4-carbonylamino)benzoic acid has a molecular weight of 261.21 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(pyridazine-4-carbonylamino)benzoic acid is sourced from PubChem (CID 112555172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).