tert-butyl 2-nitroindole-1-carboxylate

C13H14N2O4 — CID 11737090

IUPACtert-butyl 2-nitroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c([N+](=O)[O-])cc2ccccc21
InChIInChI=1S/C13H14N2O4/c1-13(2,3)19-12(16)14-10-7-5-4-6-9(10)8-11(14)15(17)18/h4-8H,1-3H3
InChIKeyUCHLVDQEISHRBV-UHFFFAOYSA-N
MW262.26 g/mol
LogP3.33
Rot. Bonds1

About tert-butyl 2-nitroindole-1-carboxylate

tert-butyl 2-nitroindole-1-carboxylate (PubChem CID 11737090) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is tert-butyl 2-nitroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-nitroindole-1-carboxylate
PubChem CID11737090
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Nametert-butyl 2-nitroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c([N+](=O)[O-])cc2ccccc21
InChIInChI=1S/C13H14N2O4/c1-13(2,3)19-12(16)14-10-7-5-4-6-9(10)8-11(14)15(17)18/h4-8H,1-3H3
InChIKeyUCHLVDQEISHRBV-UHFFFAOYSA-N
XLogP3.33
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-nitroindole-1-carboxylate?
The IUPAC name of tert-butyl 2-nitroindole-1-carboxylate (CID 11737090) is tert-butyl 2-nitroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-nitroindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-nitroindole-1-carboxylate is CC(C)(C)OC(=O)n1c([N+](=O)[O-])cc2ccccc21.
What is the InChIKey of tert-butyl 2-nitroindole-1-carboxylate?
The InChIKey is UCHLVDQEISHRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-13(2,3)19-12(16)14-10-7-5-4-6-9(10)8-11(14)15(17)18/h4-8H,1-3H3.
What are the key properties of tert-butyl 2-nitroindole-1-carboxylate?
tert-butyl 2-nitroindole-1-carboxylate has a molecular weight of 262.26 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-nitroindole-1-carboxylate is sourced from PubChem (CID 11737090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).