4-tert-butyl-2,6-dinitroaniline

C10H13N3O4 — CID 614200

IUPAC4-tert-butyl-2,6-dinitroaniline
SMILESCC(C)(C)c1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13N3O4/c1-10(2,3)6-4-7(12(14)15)9(11)8(5-6)13(16)17/h4-5H,11H2,1-3H3
InChIKeyCUTHFSYWMSPYOS-UHFFFAOYSA-N
MW239.23 g/mol
LogP2.38
Rot. Bonds2

About 4-tert-butyl-2,6-dinitroaniline

4-tert-butyl-2,6-dinitroaniline (PubChem CID 614200) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is 4-tert-butyl-2,6-dinitroaniline.

Molecular Properties

Compound Name4-tert-butyl-2,6-dinitroaniline
PubChem CID614200
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name4-tert-butyl-2,6-dinitroaniline
SMILESCC(C)(C)c1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13N3O4/c1-10(2,3)6-4-7(12(14)15)9(11)8(5-6)13(16)17/h4-5H,11H2,1-3H3
InChIKeyCUTHFSYWMSPYOS-UHFFFAOYSA-N
XLogP2.38
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-tert-butyl-2,6-dinitroaniline 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 4-tert-butyl-2,6-dinitroaniline?
The IUPAC name of 4-tert-butyl-2,6-dinitroaniline (CID 614200) is 4-tert-butyl-2,6-dinitroaniline.
What is the SMILES notation for 4-tert-butyl-2,6-dinitroaniline?
The canonical SMILES for 4-tert-butyl-2,6-dinitroaniline is CC(C)(C)c1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-tert-butyl-2,6-dinitroaniline?
The InChIKey is CUTHFSYWMSPYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-10(2,3)6-4-7(12(14)15)9(11)8(5-6)13(16)17/h4-5H,11H2,1-3H3.
What are the key properties of 4-tert-butyl-2,6-dinitroaniline?
4-tert-butyl-2,6-dinitroaniline has a molecular weight of 239.23 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,6-dinitroaniline is sourced from PubChem (CID 614200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).