5-deuterio-6-nitro-1H-indole

C8H6N2O2 — CID 88955440

IUPAC5-deuterio-6-nitro-1H-indole
SMILES[2H]c1cc2cc[nH]c2cc1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-5,9H/i2D
InChIKeyPSWCIARYGITEOY-VMNATFBRSA-N
MW163.15 g/mol
LogP2.08
Rot. Bonds1

About 5-deuterio-6-nitro-1H-indole

5-deuterio-6-nitro-1H-indole (PubChem CID 88955440) has the molecular formula C8H6N2O2 and a molecular weight of 163.15 g/mol. Its IUPAC name is 5-deuterio-6-nitro-1H-indole.

Molecular Properties

Compound Name5-deuterio-6-nitro-1H-indole
PubChem CID88955440
Molecular FormulaC8H6N2O2
Molecular Weight163.15 g/mol
Exact Mass163.05
IUPAC Name5-deuterio-6-nitro-1H-indole
SMILES[2H]c1cc2cc[nH]c2cc1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-5,9H/i2D
InChIKeyPSWCIARYGITEOY-VMNATFBRSA-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 ≤ 500163.15
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-deuterio-6-nitro-1H-indole?
The IUPAC name of 5-deuterio-6-nitro-1H-indole (CID 88955440) is 5-deuterio-6-nitro-1H-indole.
What is the SMILES notation for 5-deuterio-6-nitro-1H-indole?
The canonical SMILES for 5-deuterio-6-nitro-1H-indole is [2H]c1cc2cc[nH]c2cc1[N+](=O)[O-].
What is the InChIKey of 5-deuterio-6-nitro-1H-indole?
The InChIKey is PSWCIARYGITEOY-VMNATFBRSA-N. The full InChI is InChI=1S/C8H6N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-5,9H/i2D.
What are the key properties of 5-deuterio-6-nitro-1H-indole?
5-deuterio-6-nitro-1H-indole has a molecular weight of 163.15 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-deuterio-6-nitro-1H-indole is sourced from PubChem (CID 88955440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).