tert-butyl 6-chloroimidazo[4,5-c]pyridine-1-carboxylate

C11H12ClN3O2 — CID 170576793

IUPACtert-butyl 6-chloroimidazo[4,5-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc2cnc(Cl)cc21
InChIInChI=1S/C11H12ClN3O2/c1-11(2,3)17-10(16)15-6-14-7-5-13-9(12)4-8(7)15/h4-6H,1-3H3
InChIKeyRVLXEKSEKOQHCP-UHFFFAOYSA-N
MW253.69 g/mol
LogP2.87
Rot. Bonds

About tert-butyl 6-chloroimidazo[4,5-c]pyridine-1-carboxylate

tert-butyl 6-chloroimidazo[4,5-c]pyridine-1-carboxylate (PubChem CID 170576793) has the molecular formula C11H12ClN3O2 and a molecular weight of 253.69 g/mol. Its IUPAC name is tert-butyl 6-chloroimidazo[4,5-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloroimidazo[4,5-c]pyridine-1-carboxylate
PubChem CID170576793
Molecular FormulaC11H12ClN3O2
Molecular Weight253.69 g/mol
Exact Mass253.06
IUPAC Nametert-butyl 6-chloroimidazo[4,5-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc2cnc(Cl)cc21
InChIInChI=1S/C11H12ClN3O2/c1-11(2,3)17-10(16)15-6-14-7-5-13-9(12)4-8(7)15/h4-6H,1-3H3
InChIKeyRVLXEKSEKOQHCP-UHFFFAOYSA-N
XLogP2.87
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-methylbenzimidazole-1-carboxylate
CID 59283343
tert-butyl 2-chloropurine-9-carboxylate
CID 150359952
tert-butyl 6,7-dichlorobenzimidazole-1-carboxylate
CID 69432928
tert-butyl 5-formylbenzimidazole-1-carboxylate;tert-butyl 6-formylbenzimidazole-1-carboxylate
CID 161032302
tert-butyl 5-chloropyrrolo[3,2-b]pyridine-1-carboxylate
CID 86689827
tert-butyl-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazo[4,5-b]pyridin-6-yl]tin
CID 141207711
tert-butyl 3-chloropyrrolo[2,3-b]pyrazine-5-carboxylate
CID 164886175
tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 83844719
tert-butyl 3-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170351522
tert-butyl 5-[2-(dicyanomethylidene)hydrazinyl]benzimidazole-1-carboxylate
CID 169341046
tert-butyl 6-[[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]amino]-5-methoxybenzimidazole-1-carboxylate
CID 165148112
tert-butyl 5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazole-1-carboxylate
CID 147197197

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloroimidazo[4,5-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-chloroimidazo[4,5-c]pyridine-1-carboxylate (CID 170576793) is tert-butyl 6-chloroimidazo[4,5-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-chloroimidazo[4,5-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-chloroimidazo[4,5-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1cnc2cnc(Cl)cc21.
What is the InChIKey of tert-butyl 6-chloroimidazo[4,5-c]pyridine-1-carboxylate?
The InChIKey is RVLXEKSEKOQHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2/c1-11(2,3)17-10(16)15-6-14-7-5-13-9(12)4-8(7)15/h4-6H,1-3H3.
What are the key properties of tert-butyl 6-chloroimidazo[4,5-c]pyridine-1-carboxylate?
tert-butyl 6-chloroimidazo[4,5-c]pyridine-1-carboxylate has a molecular weight of 253.69 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloroimidazo[4,5-c]pyridine-1-carboxylate is sourced from PubChem (CID 170576793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).