5-chloro-2-[4-(iodoamino)pyrido[3,4-d]pyridazin-1-yl]phenol

C13H8ClIN4O — CID 167041348

IUPAC5-chloro-2-[4-(iodoamino)pyrido[3,4-d]pyridazin-1-yl]phenol
SMILESOc1cc(Cl)ccc1-c1nnc(NI)c2cnccc12
InChIInChI=1S/C13H8ClIN4O/c14-7-1-2-9(11(20)5-7)12-8-3-4-16-6-10(8)13(17-15)19-18-12/h1-6,20H,(H,17,19)
InChIKeyJGBQXRVCYTWVFG-UHFFFAOYSA-N
MW398.59 g/mol
LogP3.81
Rot. Bonds2

About 5-chloro-2-[4-(iodoamino)pyrido[3,4-d]pyridazin-1-yl]phenol

5-chloro-2-[4-(iodoamino)pyrido[3,4-d]pyridazin-1-yl]phenol (PubChem CID 167041348) has the molecular formula C13H8ClIN4O and a molecular weight of 398.59 g/mol. Its IUPAC name is 5-chloro-2-[4-(iodoamino)pyrido[3,4-d]pyridazin-1-yl]phenol.

Molecular Properties

Compound Name5-chloro-2-[4-(iodoamino)pyrido[3,4-d]pyridazin-1-yl]phenol
PubChem CID167041348
Molecular FormulaC13H8ClIN4O
Molecular Weight398.59 g/mol
Exact Mass397.94
IUPAC Name5-chloro-2-[4-(iodoamino)pyrido[3,4-d]pyridazin-1-yl]phenol
SMILESOc1cc(Cl)ccc1-c1nnc(NI)c2cnccc12
InChIInChI=1S/C13H8ClIN4O/c14-7-1-2-9(11(20)5-7)12-8-3-4-16-6-10(8)13(17-15)19-18-12/h1-6,20H,(H,17,19)
InChIKeyJGBQXRVCYTWVFG-UHFFFAOYSA-N
XLogP3.81
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-chloro-2-[4-(iodoamino)pyrido[3,4-d]pyridazin-1-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol
CID 171553769
5-chloro-2-[4-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 174213852
5-chloro-2-[4-[[(2R,4R)-2-methyloxan-4-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 170173123
5-chloro-2-[4-[[(1R,2R)-3-(2,2-difluoroethylidene)-2-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 171829531
5-chloro-2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]phenol
CID 165003690
5-chloro-2-[4-[[(3S)-oxolan-3-yl]methyl]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 165036763
2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol
CID 171057776
3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]benzene-1,2-diol
CID 171830817
2-[4-[(4-fluorophenyl)methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol
CID 178140888
2-[4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171830897
5-chloro-2-[4-[2-[(2R)-4-methylmorpholin-2-yl]ethyl]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 167555748
(2S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol
CID 166456146

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(iodoamino)pyrido[3,4-d]pyridazin-1-yl]phenol?
The IUPAC name of 5-chloro-2-[4-(iodoamino)pyrido[3,4-d]pyridazin-1-yl]phenol (CID 167041348) is 5-chloro-2-[4-(iodoamino)pyrido[3,4-d]pyridazin-1-yl]phenol.
What is the SMILES notation for 5-chloro-2-[4-(iodoamino)pyrido[3,4-d]pyridazin-1-yl]phenol?
The canonical SMILES for 5-chloro-2-[4-(iodoamino)pyrido[3,4-d]pyridazin-1-yl]phenol is Oc1cc(Cl)ccc1-c1nnc(NI)c2cnccc12.
What is the InChIKey of 5-chloro-2-[4-(iodoamino)pyrido[3,4-d]pyridazin-1-yl]phenol?
The InChIKey is JGBQXRVCYTWVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClIN4O/c14-7-1-2-9(11(20)5-7)12-8-3-4-16-6-10(8)13(17-15)19-18-12/h1-6,20H,(H,17,19).
What are the key properties of 5-chloro-2-[4-(iodoamino)pyrido[3,4-d]pyridazin-1-yl]phenol?
5-chloro-2-[4-(iodoamino)pyrido[3,4-d]pyridazin-1-yl]phenol has a molecular weight of 398.59 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(iodoamino)pyrido[3,4-d]pyridazin-1-yl]phenol is sourced from PubChem (CID 167041348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).