4-[(3,6-dichloropyridazine-4-carbonyl)-methylamino]benzoic acid

C13H9Cl2N3O3 — CID 104698148

IUPAC4-[(3,6-dichloropyridazine-4-carbonyl)-methylamino]benzoic acid
SMILESCN(C(=O)c1cc(Cl)nnc1Cl)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H9Cl2N3O3/c1-18(8-4-2-7(3-5-8)13(20)21)12(19)9-6-10(14)16-17-11(9)15/h2-6H,1H3,(H,20,21)
InChIKeyPLAVRWNLUSQLIJ-UHFFFAOYSA-N
MW326.14 g/mol
LogP2.76
Rot. Bonds3

About 4-[(3,6-dichloropyridazine-4-carbonyl)-methylamino]benzoic acid

4-[(3,6-dichloropyridazine-4-carbonyl)-methylamino]benzoic acid (PubChem CID 104698148) has the molecular formula C13H9Cl2N3O3 and a molecular weight of 326.14 g/mol. Its IUPAC name is 4-[(3,6-dichloropyridazine-4-carbonyl)-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(3,6-dichloropyridazine-4-carbonyl)-methylamino]benzoic acid
PubChem CID104698148
Molecular FormulaC13H9Cl2N3O3
Molecular Weight326.14 g/mol
Exact Mass325.00
IUPAC Name4-[(3,6-dichloropyridazine-4-carbonyl)-methylamino]benzoic acid
SMILESCN(C(=O)c1cc(Cl)nnc1Cl)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H9Cl2N3O3/c1-18(8-4-2-7(3-5-8)13(20)21)12(19)9-6-10(14)16-17-11(9)15/h2-6H,1H3,(H,20,21)
InChIKeyPLAVRWNLUSQLIJ-UHFFFAOYSA-N
XLogP2.76
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,3-dichlorobenzoyl)-methylamino]benzoic acid
CID 104698174
4-[(4-chloro-3-methylbenzoyl)-methylamino]benzoic acid
CID 104698206
4-[methyl-(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoic acid
CID 104697982
4-[[2-(aminomethyl)pyridine-4-carbonyl]-methylamino]benzoic acid
CID 104698663
N-(4-carbamothioylphenyl)-4-chloro-N-methylbenzamide
CID 62969966
4-[methyl(naphthalene-2-carbonyl)amino]benzoic acid
CID 44726898
4-[methyl(phenyl)carbamoyl]benzene-1,3-dicarboxylic acid
CID 4915032
3,6-dichloro-N-[3-(dimethylamino)propyl]-N-methylpyridazine-4-carboxamide
CID 114038503
N-(4-carbamothioylphenyl)-N,2,5-trimethylpyrazole-3-carboxamide
CID 66129045
4-[(4-ethylphenyl)-methylcarbamoyl]benzoic acid
CID 62004416
N-(4-carbamothioylphenyl)-2-hydroxy-N,4-dimethylbenzamide
CID 62969444
N-(4-carbamothioylphenyl)-N,2-dimethylbenzamide
CID 62969603

Frequently Asked Questions

What is the IUPAC name of 4-[(3,6-dichloropyridazine-4-carbonyl)-methylamino]benzoic acid?
The IUPAC name of 4-[(3,6-dichloropyridazine-4-carbonyl)-methylamino]benzoic acid (CID 104698148) is 4-[(3,6-dichloropyridazine-4-carbonyl)-methylamino]benzoic acid.
What is the SMILES notation for 4-[(3,6-dichloropyridazine-4-carbonyl)-methylamino]benzoic acid?
The canonical SMILES for 4-[(3,6-dichloropyridazine-4-carbonyl)-methylamino]benzoic acid is CN(C(=O)c1cc(Cl)nnc1Cl)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3,6-dichloropyridazine-4-carbonyl)-methylamino]benzoic acid?
The InChIKey is PLAVRWNLUSQLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3O3/c1-18(8-4-2-7(3-5-8)13(20)21)12(19)9-6-10(14)16-17-11(9)15/h2-6H,1H3,(H,20,21).
What are the key properties of 4-[(3,6-dichloropyridazine-4-carbonyl)-methylamino]benzoic acid?
4-[(3,6-dichloropyridazine-4-carbonyl)-methylamino]benzoic acid has a molecular weight of 326.14 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,6-dichloropyridazine-4-carbonyl)-methylamino]benzoic acid is sourced from PubChem (CID 104698148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).