2-[[2-(4-acetamido-2-hydroxy-5-pyridazin-3-ylphenyl)-2-iminoacetyl]amino]-5-cyanobenzoic acid

C22H16N6O5 — CID 142865289

IUPAC2-[[2-(4-acetamido-2-hydroxy-5-pyridazin-3-ylphenyl)-2-iminoacetyl]amino]-5-cyanobenzoic acid
SMILES[H]/N=C(\C(=O)Nc1ccc(C#N)cc1C(=O)O)c1cc(-c2cccnn2)c(NC(C)=O)cc1O
InChIInChI=1S/C22H16N6O5/c1-11(29)26-18-9-19(30)15(8-13(18)17-3-2-6-25-28-17)20(24)21(31)27-16-5-4-12(10-23)7-14(16)22(32)33/h2-9,24,30H,1H3,(H,26,29)(H,27,31)(H,32,33)/b24-20-
InChIKeyDGQAYFPPBRCNIV-GFMRDNFCSA-N
MW444.41 g/mol
LogP2.38
Rot. Bonds6

About 2-[[2-(4-acetamido-2-hydroxy-5-pyridazin-3-ylphenyl)-2-iminoacetyl]amino]-5-cyanobenzoic acid

2-[[2-(4-acetamido-2-hydroxy-5-pyridazin-3-ylphenyl)-2-iminoacetyl]amino]-5-cyanobenzoic acid (PubChem CID 142865289) has the molecular formula C22H16N6O5 and a molecular weight of 444.41 g/mol. Its IUPAC name is 2-[[2-(4-acetamido-2-hydroxy-5-pyridazin-3-ylphenyl)-2-iminoacetyl]amino]-5-cyanobenzoic acid.

Molecular Properties

Compound Name2-[[2-(4-acetamido-2-hydroxy-5-pyridazin-3-ylphenyl)-2-iminoacetyl]amino]-5-cyanobenzoic acid
PubChem CID142865289
Molecular FormulaC22H16N6O5
Molecular Weight444.41 g/mol
Exact Mass444.12
IUPAC Name2-[[2-(4-acetamido-2-hydroxy-5-pyridazin-3-ylphenyl)-2-iminoacetyl]amino]-5-cyanobenzoic acid
SMILES[H]/N=C(\C(=O)Nc1ccc(C#N)cc1C(=O)O)c1cc(-c2cccnn2)c(NC(C)=O)cc1O
InChIInChI=1S/C22H16N6O5/c1-11(29)26-18-9-19(30)15(8-13(18)17-3-2-6-25-28-17)20(24)21(31)27-16-5-4-12(10-23)7-14(16)22(32)33/h2-9,24,30H,1H3,(H,26,29)(H,27,31)(H,32,33)/b24-20-
InChIKeyDGQAYFPPBRCNIV-GFMRDNFCSA-N
XLogP2.38
TPSA189.15 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 52.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[4-acetamido-2-hydroxy-5-[2-(trifluoromethyl)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865192
5-cyano-2-[[2-(2-hydroxy-4-phenyl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid
CID 142865147
5-cyano-2-[[2-(2-hydroxy-4-pyridin-3-yl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid;ethanamine
CID 142865048
5-cyano-2-[[2-[2-hydroxy-4-(2-methoxyphenyl)-5-sulfanylphenyl]-2-iminoacetyl]amino]benzoic acid
CID 142865450
5-cyano-2-[[2-[2-hydroxy-4-[methoxycarbonyl(methyl)amino]-5-(2-methylphenyl)phenyl]-2-iminoacetyl]amino]benzoic acid
CID 142865247
2-[[2-[5-acetyl-2-hydroxy-4-[4-(methoxycarbonylamino)-2-(trifluoromethyl)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865070
2-[[2-[5-aminosulfanyl-2-hydroxy-4-[4-(methoxycarbonylamino)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865342
2-[[2-[4-[4-[acetyl(methyl)amino]-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(methylcarbamoyl)phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865083
2-[[2-[4-[bis(2-hydroxyethyl)sulfamoyl]-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865107
N-[3-[2-cyano-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]phenyl]acetamide;5-cyano-2-(methylamino)benzoic acid
CID 142865493
5-cyano-2-[[(2E,4E)-5-hydroxy-2-methylhepta-2,4,6-trienoyl]amino]benzoic acid
CID 142866057
5-cyano-2-(methylamino)benzoic acid;2-(2-hydroxy-4-methoxyphenyl)-2-iminoacetaldehyde
CID 142865284

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-acetamido-2-hydroxy-5-pyridazin-3-ylphenyl)-2-iminoacetyl]amino]-5-cyanobenzoic acid?
The IUPAC name of 2-[[2-(4-acetamido-2-hydroxy-5-pyridazin-3-ylphenyl)-2-iminoacetyl]amino]-5-cyanobenzoic acid (CID 142865289) is 2-[[2-(4-acetamido-2-hydroxy-5-pyridazin-3-ylphenyl)-2-iminoacetyl]amino]-5-cyanobenzoic acid.
What is the SMILES notation for 2-[[2-(4-acetamido-2-hydroxy-5-pyridazin-3-ylphenyl)-2-iminoacetyl]amino]-5-cyanobenzoic acid?
The canonical SMILES for 2-[[2-(4-acetamido-2-hydroxy-5-pyridazin-3-ylphenyl)-2-iminoacetyl]amino]-5-cyanobenzoic acid is [H]/N=C(\C(=O)Nc1ccc(C#N)cc1C(=O)O)c1cc(-c2cccnn2)c(NC(C)=O)cc1O.
What is the InChIKey of 2-[[2-(4-acetamido-2-hydroxy-5-pyridazin-3-ylphenyl)-2-iminoacetyl]amino]-5-cyanobenzoic acid?
The InChIKey is DGQAYFPPBRCNIV-GFMRDNFCSA-N. The full InChI is InChI=1S/C22H16N6O5/c1-11(29)26-18-9-19(30)15(8-13(18)17-3-2-6-25-28-17)20(24)21(31)27-16-5-4-12(10-23)7-14(16)22(32)33/h2-9,24,30H,1H3,(H,26,29)(H,27,31)(H,32,33)/b24-20-.
What are the key properties of 2-[[2-(4-acetamido-2-hydroxy-5-pyridazin-3-ylphenyl)-2-iminoacetyl]amino]-5-cyanobenzoic acid?
2-[[2-(4-acetamido-2-hydroxy-5-pyridazin-3-ylphenyl)-2-iminoacetyl]amino]-5-cyanobenzoic acid has a molecular weight of 444.41 g/mol, XLogP of 2.38, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-acetamido-2-hydroxy-5-pyridazin-3-ylphenyl)-2-iminoacetyl]amino]-5-cyanobenzoic acid is sourced from PubChem (CID 142865289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).