tert-butyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate

C12H14N2O3 — CID 119030931

IUPACtert-butyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c[n+]([O-])ccc21
InChIInChI=1S/C12H14N2O3/c1-12(2,3)17-11(15)14-7-4-9-8-13(16)6-5-10(9)14/h4-8H,1-3H3
InChIKeyHRUZLVGCWPFKQF-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.06
Rot. Bonds

About tert-butyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate

tert-butyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate (PubChem CID 119030931) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is tert-butyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate
PubChem CID119030931
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Nametert-butyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c[n+]([O-])ccc21
InChIInChI=1S/C12H14N2O3/c1-12(2,3)17-11(15)14-7-4-9-8-13(16)6-5-10(9)14/h4-8H,1-3H3
InChIKeyHRUZLVGCWPFKQF-UHFFFAOYSA-N
XLogP2.06
TPSA58.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate?
The IUPAC name of tert-butyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate (CID 119030931) is tert-butyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate?
The canonical SMILES for tert-butyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate is CC(C)(C)OC(=O)n1ccc2c[n+]([O-])ccc21.
What is the InChIKey of tert-butyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate?
The InChIKey is HRUZLVGCWPFKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-12(2,3)17-11(15)14-7-4-9-8-13(16)6-5-10(9)14/h4-8H,1-3H3.
What are the key properties of tert-butyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate?
tert-butyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate is sourced from PubChem (CID 119030931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).