tert-butyl formate;5-nitro-1H-indole

C13H16N2O4 — CID 175288118

IUPACtert-butyl formate;5-nitro-1H-indole
SMILESCC(C)(C)OC=O.O=[N+]([O-])c1ccc2[nH]ccc2c1
InChIInChI=1S/C8H6N2O2.C5H10O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8;1-5(2,3)7-4-6/h1-5,9H;4H,1-3H3
InChIKeyHKMUMUFASYZDOJ-UHFFFAOYSA-N
MW264.28 g/mol
LogP3.03
Rot. Bonds2

About tert-butyl formate;5-nitro-1H-indole

tert-butyl formate;5-nitro-1H-indole (PubChem CID 175288118) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is tert-butyl formate;5-nitro-1H-indole.

Molecular Properties

Compound Nametert-butyl formate;5-nitro-1H-indole
PubChem CID175288118
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Nametert-butyl formate;5-nitro-1H-indole
SMILESCC(C)(C)OC=O.O=[N+]([O-])c1ccc2[nH]ccc2c1
InChIInChI=1S/C8H6N2O2.C5H10O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8;1-5(2,3)7-4-6/h1-5,9H;4H,1-3H3
InChIKeyHKMUMUFASYZDOJ-UHFFFAOYSA-N
XLogP3.03
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 formate;5-nitro-1H-indole?
The IUPAC name of tert-butyl formate;5-nitro-1H-indole (CID 175288118) is tert-butyl formate;5-nitro-1H-indole.
What is the SMILES notation for tert-butyl formate;5-nitro-1H-indole?
The canonical SMILES for tert-butyl formate;5-nitro-1H-indole is CC(C)(C)OC=O.O=[N+]([O-])c1ccc2[nH]ccc2c1.
What is the InChIKey of tert-butyl formate;5-nitro-1H-indole?
The InChIKey is HKMUMUFASYZDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2.C5H10O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8;1-5(2,3)7-4-6/h1-5,9H;4H,1-3H3.
What are the key properties of tert-butyl formate;5-nitro-1H-indole?
tert-butyl formate;5-nitro-1H-indole has a molecular weight of 264.28 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;5-nitro-1H-indole is sourced from PubChem (CID 175288118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).