6-nitro-7,7a-dihydro-1H-indole

C8H8N2O2 — CID 130414574

IUPAC6-nitro-7,7a-dihydro-1H-indole
SMILESO=[N+]([O-])C1=CC=C2C=CNC2C1
InChIInChI=1S/C8H8N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-4,8-9H,5H2
InChIKeyIGCWFBXQCTVCFE-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.96
Rot. Bonds1

About 6-nitro-7,7a-dihydro-1H-indole

6-nitro-7,7a-dihydro-1H-indole (PubChem CID 130414574) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is 6-nitro-7,7a-dihydro-1H-indole.

Molecular Properties

Compound Name6-nitro-7,7a-dihydro-1H-indole
PubChem CID130414574
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Name6-nitro-7,7a-dihydro-1H-indole
SMILESO=[N+]([O-])C1=CC=C2C=CNC2C1
InChIInChI=1S/C8H8N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-4,8-9H,5H2
InChIKeyIGCWFBXQCTVCFE-UHFFFAOYSA-N
XLogP0.96
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-nitro-7,7a-dihydro-1H-indole?
The IUPAC name of 6-nitro-7,7a-dihydro-1H-indole (CID 130414574) is 6-nitro-7,7a-dihydro-1H-indole.
What is the SMILES notation for 6-nitro-7,7a-dihydro-1H-indole?
The canonical SMILES for 6-nitro-7,7a-dihydro-1H-indole is O=[N+]([O-])C1=CC=C2C=CNC2C1.
What is the InChIKey of 6-nitro-7,7a-dihydro-1H-indole?
The InChIKey is IGCWFBXQCTVCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-4,8-9H,5H2.
What are the key properties of 6-nitro-7,7a-dihydro-1H-indole?
6-nitro-7,7a-dihydro-1H-indole has a molecular weight of 164.16 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-7,7a-dihydro-1H-indole is sourced from PubChem (CID 130414574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).