2,3,4,6-tetranitroaniline

C6H3N5O8 — CID 19431

IUPAC2,3,4,6-tetranitroaniline
SMILESNc1c([N+](=O)[O-])cc([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C6H3N5O8/c7-4-2(8(12)13)1-3(9(14)15)5(10(16)17)6(4)11(18)19/h1H,7H2
InChIKeyUKUDSMQEWVNCOJ-UHFFFAOYSA-N
MW273.12 g/mol
LogP0.90
Rot. Bonds4

About 2,3,4,6-tetranitroaniline

2,3,4,6-tetranitroaniline (PubChem CID 19431) has the molecular formula C6H3N5O8 and a molecular weight of 273.12 g/mol. Its IUPAC name is 2,3,4,6-tetranitroaniline.

Molecular Properties

Compound Name2,3,4,6-tetranitroaniline
PubChem CID19431
Molecular FormulaC6H3N5O8
Molecular Weight273.12 g/mol
Exact Mass273.00
IUPAC Name2,3,4,6-tetranitroaniline
SMILESNc1c([N+](=O)[O-])cc([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C6H3N5O8/c7-4-2(8(12)13)1-3(9(14)15)5(10(16)17)6(4)11(18)19/h1H,7H2
InChIKeyUKUDSMQEWVNCOJ-UHFFFAOYSA-N
XLogP0.90
TPSA198.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.12
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

Analyze 2,3,4,6-tetranitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6-tetranitroaniline?
The IUPAC name of 2,3,4,6-tetranitroaniline (CID 19431) is 2,3,4,6-tetranitroaniline.
What is the SMILES notation for 2,3,4,6-tetranitroaniline?
The canonical SMILES for 2,3,4,6-tetranitroaniline is Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 2,3,4,6-tetranitroaniline?
The InChIKey is UKUDSMQEWVNCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N5O8/c7-4-2(8(12)13)1-3(9(14)15)5(10(16)17)6(4)11(18)19/h1H,7H2.
What are the key properties of 2,3,4,6-tetranitroaniline?
2,3,4,6-tetranitroaniline has a molecular weight of 273.12 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6-tetranitroaniline is sourced from PubChem (CID 19431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).