potassium;methanol;methyl 4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoate;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoic acid;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzonitrile;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoyl chloride;thionyl dichloride;hydroxide

C54H41Cl3KN13O12S — CID 159618195

IUPACpotassium;methanol;methyl 4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoate;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoic acid;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzonitrile;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoyl chloride;thionyl dichloride;hydroxide
SMILESCO.COC(=O)c1ccc(-n2c(=O)[nH]c3cnccc32)cc1.N#Cc1ccc(-n2c(=O)[nH]c3cnccc32)cc1.O=C(Cl)c1ccc(-n2c(=O)[nH]c3cnccc32)cc1.O=C(O)c1ccc(-n2c(=O)[nH]c3cnccc32)cc1.O=S(Cl)Cl.[K+].[OH-]
InChIInChI=1S/C14H11N3O3.C13H8ClN3O2.C13H8N4O.C13H9N3O3.CH4O.Cl2OS.K.H2O/c1-20-13(18)9-2-4-10(5-3-9)17-12-6-7-15-8-11(12)16-14(17)19;14-12(18)8-1-3-9(4-2-8)17-11-5-6-15-7-10(11)16-13(17)19;14-7-9-1-3-10(4-2-9)17-12-5-6-15-8-11(12)16-13(17)18;17-12(18)8-1-3-9(4-2-8)16-11-5-6-14-7-10(11)15-13(16)19;1-2;1-4(2)3;;/h2-8H,1H3,(H,16,19);1-7H,(H,16,19);1-6,8H,(H,16,18);1-7H,(H,15,19)(H,17,18);2H,1H3;;;1H2/q;;;;;;+1;/p-1
InChIKeyMNOBIOLGHKDHMF-UHFFFAOYSA-M
MW1241.52 g/mol
LogP4.07
Rot. Bonds7

About potassium;methanol;methyl 4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoate;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoic acid;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzonitrile;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoyl chloride;thionyl dichloride;hydroxide

potassium;methanol;methyl 4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoate;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoic acid;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzonitrile;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoyl chloride;thionyl dichloride;hydroxide (PubChem CID 159618195) has the molecular formula C54H41Cl3KN13O12S and a molecular weight of 1241.52 g/mol. Its IUPAC name is potassium;methanol;methyl 4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoate;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoic acid;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzonitrile;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoyl chloride;thionyl dichloride;hydroxide.

Molecular Properties

Compound Namepotassium;methanol;methyl 4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoate;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoic acid;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzonitrile;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoyl chloride;thionyl dichloride;hydroxide
PubChem CID159618195
Molecular FormulaC54H41Cl3KN13O12S
Molecular Weight1241.52 g/mol
Exact Mass1239.14
IUPAC Namepotassium;methanol;methyl 4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoate;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoic acid;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzonitrile;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoyl chloride;thionyl dichloride;hydroxide
SMILESCO.COC(=O)c1ccc(-n2c(=O)[nH]c3cnccc32)cc1.N#Cc1ccc(-n2c(=O)[nH]c3cnccc32)cc1.O=C(Cl)c1ccc(-n2c(=O)[nH]c3cnccc32)cc1.O=C(O)c1ccc(-n2c(=O)[nH]c3cnccc32)cc1.O=S(Cl)Cl.[K+].[OH-]
InChIInChI=1S/C14H11N3O3.C13H8ClN3O2.C13H8N4O.C13H9N3O3.CH4O.Cl2OS.K.H2O/c1-20-13(18)9-2-4-10(5-3-9)17-12-6-7-15-8-11(12)16-14(17)19;14-12(18)8-1-3-9(4-2-8)17-11-5-6-15-7-10(11)16-13(17)19;14-7-9-1-3-10(4-2-9)17-12-5-6-15-8-11(12)16-13(17)18;17-12(18)8-1-3-9(4-2-8)16-11-5-6-14-7-10(11)15-13(16)19;1-2;1-4(2)3;;/h2-8H,1H3,(H,16,19);1-7H,(H,16,19);1-6,8H,(H,16,18);1-7H,(H,15,19)(H,17,18);2H,1H3;;;1H2/q;;;;;;+1;/p-1
InChIKeyMNOBIOLGHKDHMF-UHFFFAOYSA-M
XLogP4.07
TPSA374.48 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds7
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001241.52
LogP ≤ 54.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze potassium;methanol;methyl 4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoate;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoic acid;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzonitrile;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoyl chloride;thionyl dichloride;hydroxide with MolForge

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Related Compounds

6-Chloro-1-methylimidazo[4,5-c]pyridine;ethyl 4-[ethyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzoate;ethyl 4-[(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzoate;[4-[ethyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]methanol
CID 157306228
lithium;tert-butyl N-[3-[3-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]carbamate;tert-butyl N-[3-(2-oxo-3H-pyrrolo[3,2-c]pyridin-1-yl)phenyl]carbamate;ethanol;(4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-4-[2-oxo-1-[3-(prop-2-enoylamino)phenyl]imidazo[4,5-c]pyridin-3-yl]benzamide;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]benzoate;4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]benzoic acid;prop-2-enoyl chloride;hydroxide
CID 159728378

Frequently Asked Questions

What is the IUPAC name of potassium;methanol;methyl 4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoate;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoic acid;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzonitrile;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoyl chloride;thionyl dichloride;hydroxide?
The IUPAC name of potassium;methanol;methyl 4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoate;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoic acid;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzonitrile;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoyl chloride;thionyl dichloride;hydroxide (CID 159618195) is potassium;methanol;methyl 4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoate;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoic acid;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzonitrile;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoyl chloride;thionyl dichloride;hydroxide.
What is the SMILES notation for potassium;methanol;methyl 4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoate;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoic acid;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzonitrile;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoyl chloride;thionyl dichloride;hydroxide?
The canonical SMILES for potassium;methanol;methyl 4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoate;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoic acid;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzonitrile;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoyl chloride;thionyl dichloride;hydroxide is CO.COC(=O)c1ccc(-n2c(=O)[nH]c3cnccc32)cc1.N#Cc1ccc(-n2c(=O)[nH]c3cnccc32)cc1.O=C(Cl)c1ccc(-n2c(=O)[nH]c3cnccc32)cc1.O=C(O)c1ccc(-n2c(=O)[nH]c3cnccc32)cc1.O=S(Cl)Cl.[K+].[OH-].
What is the InChIKey of potassium;methanol;methyl 4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoate;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoic acid;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzonitrile;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoyl chloride;thionyl dichloride;hydroxide?
The InChIKey is MNOBIOLGHKDHMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11N3O3.C13H8ClN3O2.C13H8N4O.C13H9N3O3.CH4O.Cl2OS.K.H2O/c1-20-13(18)9-2-4-10(5-3-9)17-12-6-7-15-8-11(12)16-14(17)19;14-12(18)8-1-3-9(4-2-8)17-11-5-6-15-7-10(11)16-13(17)19;14-7-9-1-3-10(4-2-9)17-12-5-6-15-8-11(12)16-13(17)18;17-12(18)8-1-3-9(4-2-8)16-11-5-6-14-7-10(11)15-13(16)19;1-2;1-4(2)3;;/h2-8H,1H3,(H,16,19);1-7H,(H,16,19);1-6,8H,(H,16,18);1-7H,(H,15,19)(H,17,18);2H,1H3;;;1H2/q;;;;;;+1;/p-1.
What are the key properties of potassium;methanol;methyl 4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoate;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoic acid;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzonitrile;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoyl chloride;thionyl dichloride;hydroxide?
potassium;methanol;methyl 4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoate;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoic acid;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzonitrile;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoyl chloride;thionyl dichloride;hydroxide has a molecular weight of 1241.52 g/mol, XLogP of 4.07, 7 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;methanol;methyl 4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoate;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoic acid;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzonitrile;4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)benzoyl chloride;thionyl dichloride;hydroxide is sourced from PubChem (CID 159618195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).