6-nitro-3,3a,4,7-tetrahydro-2H-indole

C8H10N2O2 — CID 91103458

IUPAC6-nitro-3,3a,4,7-tetrahydro-2H-indole
SMILESO=[N+]([O-])C1=CCC2CCN=C2C1
InChIInChI=1S/C8H10N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h2,6H,1,3-5H2
InChIKeyUCTWQPBPGJATKG-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.40
Rot. Bonds1

About 6-nitro-3,3a,4,7-tetrahydro-2H-indole

6-nitro-3,3a,4,7-tetrahydro-2H-indole (PubChem CID 91103458) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 6-nitro-3,3a,4,7-tetrahydro-2H-indole.

Molecular Properties

Compound Name6-nitro-3,3a,4,7-tetrahydro-2H-indole
PubChem CID91103458
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name6-nitro-3,3a,4,7-tetrahydro-2H-indole
SMILESO=[N+]([O-])C1=CCC2CCN=C2C1
InChIInChI=1S/C8H10N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h2,6H,1,3-5H2
InChIKeyUCTWQPBPGJATKG-UHFFFAOYSA-N
XLogP1.40
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.40
H-Bond Donors ≤ 50
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-3,3a,4,7-tetrahydro-2H-indole?
The IUPAC name of 6-nitro-3,3a,4,7-tetrahydro-2H-indole (CID 91103458) is 6-nitro-3,3a,4,7-tetrahydro-2H-indole.
What is the SMILES notation for 6-nitro-3,3a,4,7-tetrahydro-2H-indole?
The canonical SMILES for 6-nitro-3,3a,4,7-tetrahydro-2H-indole is O=[N+]([O-])C1=CCC2CCN=C2C1.
What is the InChIKey of 6-nitro-3,3a,4,7-tetrahydro-2H-indole?
The InChIKey is UCTWQPBPGJATKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h2,6H,1,3-5H2.
What are the key properties of 6-nitro-3,3a,4,7-tetrahydro-2H-indole?
6-nitro-3,3a,4,7-tetrahydro-2H-indole has a molecular weight of 166.18 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3,3a,4,7-tetrahydro-2H-indole is sourced from PubChem (CID 91103458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).