2-tert-butyl-4-nitro-1H-indole

C12H14N2O2 — CID 15852040

IUPAC2-tert-butyl-4-nitro-1H-indole
SMILESCC(C)(C)c1cc2c([N+](=O)[O-])cccc2[nH]1
InChIInChI=1S/C12H14N2O2/c1-12(2,3)11-7-8-9(13-11)5-4-6-10(8)14(15)16/h4-7,13H,1-3H3
InChIKeyJUBMRBBJHHFNCX-UHFFFAOYSA-N
MW218.26 g/mol
LogP3.37
Rot. Bonds1

About 2-tert-butyl-4-nitro-1H-indole

2-tert-butyl-4-nitro-1H-indole (PubChem CID 15852040) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-tert-butyl-4-nitro-1H-indole.

Molecular Properties

Compound Name2-tert-butyl-4-nitro-1H-indole
PubChem CID15852040
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name2-tert-butyl-4-nitro-1H-indole
SMILESCC(C)(C)c1cc2c([N+](=O)[O-])cccc2[nH]1
InChIInChI=1S/C12H14N2O2/c1-12(2,3)11-7-8-9(13-11)5-4-6-10(8)14(15)16/h4-7,13H,1-3H3
InChIKeyJUBMRBBJHHFNCX-UHFFFAOYSA-N
XLogP3.37
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-tert-butyl-4-nitro-1H-indole?
The IUPAC name of 2-tert-butyl-4-nitro-1H-indole (CID 15852040) is 2-tert-butyl-4-nitro-1H-indole.
What is the SMILES notation for 2-tert-butyl-4-nitro-1H-indole?
The canonical SMILES for 2-tert-butyl-4-nitro-1H-indole is CC(C)(C)c1cc2c([N+](=O)[O-])cccc2[nH]1.
What is the InChIKey of 2-tert-butyl-4-nitro-1H-indole?
The InChIKey is JUBMRBBJHHFNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-12(2,3)11-7-8-9(13-11)5-4-6-10(8)14(15)16/h4-7,13H,1-3H3.
What are the key properties of 2-tert-butyl-4-nitro-1H-indole?
2-tert-butyl-4-nitro-1H-indole has a molecular weight of 218.26 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-nitro-1H-indole is sourced from PubChem (CID 15852040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).