tert-butyl 6-bromo-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate

C12H15BrN2O2 — CID 121207730

IUPACtert-butyl 6-bromo-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ncc(Br)cc21
InChIInChI=1S/C12H15BrN2O2/c1-12(2,3)17-11(16)15-5-4-9-10(15)6-8(13)7-14-9/h6-7H,4-5H2,1-3H3
InChIKeyWHZNXEHNKVLCCP-UHFFFAOYSA-N
MW299.17 g/mol
LogP3.14
Rot. Bonds

About tert-butyl 6-bromo-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate

tert-butyl 6-bromo-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 121207730) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is tert-butyl 6-bromo-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
PubChem CID121207730
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Nametert-butyl 6-bromo-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ncc(Br)cc21
InChIInChI=1S/C12H15BrN2O2/c1-12(2,3)17-11(16)15-5-4-9-10(15)6-8(13)7-14-9/h6-7H,4-5H2,1-3H3
InChIKeyWHZNXEHNKVLCCP-UHFFFAOYSA-N
XLogP3.14
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-bromo-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate (CID 121207730) is tert-butyl 6-bromo-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCc2ncc(Br)cc21.
What is the InChIKey of tert-butyl 6-bromo-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate?
The InChIKey is WHZNXEHNKVLCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-12(2,3)17-11(16)15-5-4-9-10(15)6-8(13)7-14-9/h6-7H,4-5H2,1-3H3.
What are the key properties of tert-butyl 6-bromo-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate?
tert-butyl 6-bromo-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 299.17 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 121207730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).