5-nitro-1H-indole

C8H6N2O2 — CID 22523

IUPAC5-nitro-1H-indole
SMILESO=[N+]([O-])c1ccc2[nH]ccc2c1
InChIInChI=1S/C8H6N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-5,9H
InChIKeyOZFPSOBLQZPIAV-UHFFFAOYSA-N
MW162.15 g/mol
LogP2.08
Rot. Bonds1

About 5-nitro-1H-indole

5-nitro-1H-indole (PubChem CID 22523) has the molecular formula C8H6N2O2 and a molecular weight of 162.15 g/mol. Its IUPAC name is 5-nitro-1H-indole.

Molecular Properties

Compound Name5-nitro-1H-indole
PubChem CID22523
Molecular FormulaC8H6N2O2
Molecular Weight162.15 g/mol
Exact Mass162.04
IUPAC Name5-nitro-1H-indole
SMILESO=[N+]([O-])c1ccc2[nH]ccc2c1
InChIInChI=1S/C8H6N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-5,9H
InChIKeyOZFPSOBLQZPIAV-UHFFFAOYSA-N
XLogP2.08
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 52.08
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 5-nitro-1H-indole?
The IUPAC name of 5-nitro-1H-indole (CID 22523) is 5-nitro-1H-indole.
What is the SMILES notation for 5-nitro-1H-indole?
The canonical SMILES for 5-nitro-1H-indole is O=[N+]([O-])c1ccc2[nH]ccc2c1.
What is the InChIKey of 5-nitro-1H-indole?
The InChIKey is OZFPSOBLQZPIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-5,9H.
What are the key properties of 5-nitro-1H-indole?
5-nitro-1H-indole has a molecular weight of 162.15 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1H-indole is sourced from PubChem (CID 22523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).