5-nitro-1,2-dihydroindol-2-ylium

C8H5N2O2+ — CID 176723883

IUPAC5-nitro-1,2-dihydroindol-2-ylium
SMILESO=[N+]([O-])c1ccc2c(c1)C=[C+]N2
InChIInChI=1S/C8H5N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-3,5,9H/q+1
InChIKeyBXNJVPRFJWRFOA-UHFFFAOYSA-N
MW161.14 g/mol
LogP1.79
Rot. Bonds1

About 5-nitro-1,2-dihydroindol-2-ylium

5-nitro-1,2-dihydroindol-2-ylium (PubChem CID 176723883) has the molecular formula C8H5N2O2+ and a molecular weight of 161.14 g/mol. Its IUPAC name is 5-nitro-1,2-dihydroindol-2-ylium.

Molecular Properties

Compound Name5-nitro-1,2-dihydroindol-2-ylium
PubChem CID176723883
Molecular FormulaC8H5N2O2+
Molecular Weight161.14 g/mol
Exact Mass161.03
IUPAC Name5-nitro-1,2-dihydroindol-2-ylium
SMILESO=[N+]([O-])c1ccc2c(c1)C=[C+]N2
InChIInChI=1S/C8H5N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-3,5,9H/q+1
InChIKeyBXNJVPRFJWRFOA-UHFFFAOYSA-N
XLogP1.79
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.14
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 5-nitro-1,2-dihydroindol-2-ylium?
The IUPAC name of 5-nitro-1,2-dihydroindol-2-ylium (CID 176723883) is 5-nitro-1,2-dihydroindol-2-ylium.
What is the SMILES notation for 5-nitro-1,2-dihydroindol-2-ylium?
The canonical SMILES for 5-nitro-1,2-dihydroindol-2-ylium is O=[N+]([O-])c1ccc2c(c1)C=[C+]N2.
What is the InChIKey of 5-nitro-1,2-dihydroindol-2-ylium?
The InChIKey is BXNJVPRFJWRFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-3,5,9H/q+1.
What are the key properties of 5-nitro-1,2-dihydroindol-2-ylium?
5-nitro-1,2-dihydroindol-2-ylium has a molecular weight of 161.14 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1,2-dihydroindol-2-ylium is sourced from PubChem (CID 176723883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).