2-(2-nitroethyl)-4-tritio-1H-pyrrole

C6H8N2O2 — CID 89253491

IUPAC2-(2-nitroethyl)-4-tritio-1H-pyrrole
SMILES[3H]c1c[nH]c(CC[N+](=O)[O-])c1
InChIInChI=1S/C6H8N2O2/c9-8(10)5-3-6-2-1-4-7-6/h1-2,4,7H,3,5H2/i1T
InChIKeyAWGUXDHXIOVZAE-CNRUNOGKSA-N
MW142.15 g/mol
LogP0.83
Rot. Bonds3

About 2-(2-nitroethyl)-4-tritio-1H-pyrrole

2-(2-nitroethyl)-4-tritio-1H-pyrrole (PubChem CID 89253491) has the molecular formula C6H8N2O2 and a molecular weight of 142.15 g/mol. Its IUPAC name is 2-(2-nitroethyl)-4-tritio-1H-pyrrole.

Molecular Properties

Compound Name2-(2-nitroethyl)-4-tritio-1H-pyrrole
PubChem CID89253491
Molecular FormulaC6H8N2O2
Molecular Weight142.15 g/mol
Exact Mass142.07
IUPAC Name2-(2-nitroethyl)-4-tritio-1H-pyrrole
SMILES[3H]c1c[nH]c(CC[N+](=O)[O-])c1
InChIInChI=1S/C6H8N2O2/c9-8(10)5-3-6-2-1-4-7-6/h1-2,4,7H,3,5H2/i1T
InChIKeyAWGUXDHXIOVZAE-CNRUNOGKSA-N
XLogP0.83
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.83
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 2-(2-nitroethyl)-4-tritio-1H-pyrrole?
The IUPAC name of 2-(2-nitroethyl)-4-tritio-1H-pyrrole (CID 89253491) is 2-(2-nitroethyl)-4-tritio-1H-pyrrole.
What is the SMILES notation for 2-(2-nitroethyl)-4-tritio-1H-pyrrole?
The canonical SMILES for 2-(2-nitroethyl)-4-tritio-1H-pyrrole is [3H]c1c[nH]c(CC[N+](=O)[O-])c1.
What is the InChIKey of 2-(2-nitroethyl)-4-tritio-1H-pyrrole?
The InChIKey is AWGUXDHXIOVZAE-CNRUNOGKSA-N. The full InChI is InChI=1S/C6H8N2O2/c9-8(10)5-3-6-2-1-4-7-6/h1-2,4,7H,3,5H2/i1T.
What are the key properties of 2-(2-nitroethyl)-4-tritio-1H-pyrrole?
2-(2-nitroethyl)-4-tritio-1H-pyrrole has a molecular weight of 142.15 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitroethyl)-4-tritio-1H-pyrrole is sourced from PubChem (CID 89253491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).