2,4,6-trinitroaniline

C6H4N4O6 — CID 10271

IUPAC2,4,6-trinitroaniline
SMILESNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2
InChIKeyIAHOUQOWMXVMEH-UHFFFAOYSA-N
MW228.12 g/mol
LogP0.99
Rot. Bonds3

About 2,4,6-trinitroaniline

2,4,6-trinitroaniline (PubChem CID 10271) has the molecular formula C6H4N4O6 and a molecular weight of 228.12 g/mol. Its IUPAC name is 2,4,6-trinitroaniline.

Molecular Properties

Compound Name2,4,6-trinitroaniline
PubChem CID10271
Molecular FormulaC6H4N4O6
Molecular Weight228.12 g/mol
Exact Mass228.01
IUPAC Name2,4,6-trinitroaniline
SMILESNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2
InChIKeyIAHOUQOWMXVMEH-UHFFFAOYSA-N
XLogP0.99
TPSA155.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.12
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 2,4,6-trinitroaniline?
The IUPAC name of 2,4,6-trinitroaniline (CID 10271) is 2,4,6-trinitroaniline.
What is the SMILES notation for 2,4,6-trinitroaniline?
The canonical SMILES for 2,4,6-trinitroaniline is Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2,4,6-trinitroaniline?
The InChIKey is IAHOUQOWMXVMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2.
What are the key properties of 2,4,6-trinitroaniline?
2,4,6-trinitroaniline has a molecular weight of 228.12 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trinitroaniline is sourced from PubChem (CID 10271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).