tert-butyl 7-chloro-3a,4-dihydroimidazo[4,5-b]pyridine-3-carboxylate

C11H14ClN3O2 — CID 121486408

IUPACtert-butyl 7-chloro-3a,4-dihydroimidazo[4,5-b]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C=NC2=C(Cl)C=CNC21
InChIInChI=1S/C11H14ClN3O2/c1-11(2,3)17-10(16)15-6-14-8-7(12)4-5-13-9(8)15/h4-6,9,13H,1-3H3
InChIKeyURPPSEYLQYSEFI-UHFFFAOYSA-N
MW255.71 g/mol
LogP2.16
Rot. Bonds

About tert-butyl 7-chloro-3a,4-dihydroimidazo[4,5-b]pyridine-3-carboxylate

tert-butyl 7-chloro-3a,4-dihydroimidazo[4,5-b]pyridine-3-carboxylate (PubChem CID 121486408) has the molecular formula C11H14ClN3O2 and a molecular weight of 255.71 g/mol. Its IUPAC name is tert-butyl 7-chloro-3a,4-dihydroimidazo[4,5-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-chloro-3a,4-dihydroimidazo[4,5-b]pyridine-3-carboxylate
PubChem CID121486408
Molecular FormulaC11H14ClN3O2
Molecular Weight255.71 g/mol
Exact Mass255.08
IUPAC Nametert-butyl 7-chloro-3a,4-dihydroimidazo[4,5-b]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C=NC2=C(Cl)C=CNC21
InChIInChI=1S/C11H14ClN3O2/c1-11(2,3)17-10(16)15-6-14-8-7(12)4-5-13-9(8)15/h4-6,9,13H,1-3H3
InChIKeyURPPSEYLQYSEFI-UHFFFAOYSA-N
XLogP2.16
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.71
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 71306609
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-chloro-5-iodopyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 57416864
ditert-butyl (2S)-2-methyl-2,3-dihydropyrazine-1,4-dicarboxylate
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tert-butyl 2-acetyl-2,3-dihydropyrrole-1-carboxylate
CID 118329389
ditert-butyl (2S)-2,3-dihydropyrrole-1,2-dicarboxylate
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CID 171048922

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-3a,4-dihydroimidazo[4,5-b]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 7-chloro-3a,4-dihydroimidazo[4,5-b]pyridine-3-carboxylate (CID 121486408) is tert-butyl 7-chloro-3a,4-dihydroimidazo[4,5-b]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 7-chloro-3a,4-dihydroimidazo[4,5-b]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 7-chloro-3a,4-dihydroimidazo[4,5-b]pyridine-3-carboxylate is CC(C)(C)OC(=O)N1C=NC2=C(Cl)C=CNC21.
What is the InChIKey of tert-butyl 7-chloro-3a,4-dihydroimidazo[4,5-b]pyridine-3-carboxylate?
The InChIKey is URPPSEYLQYSEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2/c1-11(2,3)17-10(16)15-6-14-8-7(12)4-5-13-9(8)15/h4-6,9,13H,1-3H3.
What are the key properties of tert-butyl 7-chloro-3a,4-dihydroimidazo[4,5-b]pyridine-3-carboxylate?
tert-butyl 7-chloro-3a,4-dihydroimidazo[4,5-b]pyridine-3-carboxylate has a molecular weight of 255.71 g/mol, XLogP of 2.16, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chloro-3a,4-dihydroimidazo[4,5-b]pyridine-3-carboxylate is sourced from PubChem (CID 121486408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).