5-iodo-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]benzoic acid

C12H10IN3O4 — CID 63111270

IUPAC5-iodo-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C1CCC(C(=O)Nc2ccc(I)cc2C(=O)O)=NN1
InChIInChI=1S/C12H10IN3O4/c13-6-1-2-8(7(5-6)12(19)20)14-11(18)9-3-4-10(17)16-15-9/h1-2,5H,3-4H2,(H,14,18)(H,16,17)(H,19,20)
InChIKeySXVWWGOLHGIHNA-UHFFFAOYSA-N
MW387.13 g/mol
LogP1.19
Rot. Bonds3

About 5-iodo-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]benzoic acid

5-iodo-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 63111270) has the molecular formula C12H10IN3O4 and a molecular weight of 387.13 g/mol. Its IUPAC name is 5-iodo-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name5-iodo-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]benzoic acid
PubChem CID63111270
Molecular FormulaC12H10IN3O4
Molecular Weight387.13 g/mol
Exact Mass386.97
IUPAC Name5-iodo-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C1CCC(C(=O)Nc2ccc(I)cc2C(=O)O)=NN1
InChIInChI=1S/C12H10IN3O4/c13-6-1-2-8(7(5-6)12(19)20)14-11(18)9-3-4-10(17)16-15-9/h1-2,5H,3-4H2,(H,14,18)(H,16,17)(H,19,20)
InChIKeySXVWWGOLHGIHNA-UHFFFAOYSA-N
XLogP1.19
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.13
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]benzoic acid
CID 43358589
3-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]thiophene-2-carboxylic acid
CID 43358146
5-iodo-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid
CID 55178259
2-[2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]phenyl]acetic acid
CID 62536488
N-(2-cyano-4-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 82016159
N-naphthalen-2-yl-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 3328290
5-iodo-2-(1H-pyrazole-5-carbonylamino)benzoic acid
CID 63111258
5-iodo-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 63112031
2-[(2-chloro-5-hydroxybenzoyl)amino]-5-iodobenzoic acid
CID 106500272
5-iodo-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
CID 63652241
2-[2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]phenoxy]acetic acid
CID 63747208
6-oxo-N-(2-pyrazol-1-yl-3-pyridinyl)-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 61258857

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 5-iodo-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]benzoic acid (CID 63111270) is 5-iodo-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 5-iodo-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 5-iodo-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]benzoic acid is O=C1CCC(C(=O)Nc2ccc(I)cc2C(=O)O)=NN1.
What is the InChIKey of 5-iodo-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is SXVWWGOLHGIHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10IN3O4/c13-6-1-2-8(7(5-6)12(19)20)14-11(18)9-3-4-10(17)16-15-9/h1-2,5H,3-4H2,(H,14,18)(H,16,17)(H,19,20).
What are the key properties of 5-iodo-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]benzoic acid?
5-iodo-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 387.13 g/mol, XLogP of 1.19, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 63111270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).