3,5-dinitroaniline

C6H5N3O4 — CID 12068

IUPAC3,5-dinitroaniline
SMILESNc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2
InChIKeyMPBZUKLDHPOCLS-UHFFFAOYSA-N
MW183.12 g/mol
LogP1.09
Rot. Bonds2

About 3,5-dinitroaniline

3,5-dinitroaniline (PubChem CID 12068) has the molecular formula C6H5N3O4 and a molecular weight of 183.12 g/mol. Its IUPAC name is 3,5-dinitroaniline.

Molecular Properties

Compound Name3,5-dinitroaniline
PubChem CID12068
Molecular FormulaC6H5N3O4
Molecular Weight183.12 g/mol
Exact Mass183.03
IUPAC Name3,5-dinitroaniline
SMILESNc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2
InChIKeyMPBZUKLDHPOCLS-UHFFFAOYSA-N
XLogP1.09
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.12
LogP ≤ 51.09
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 3,5-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 3,5-dinitroaniline?
The IUPAC name of 3,5-dinitroaniline (CID 12068) is 3,5-dinitroaniline.
What is the SMILES notation for 3,5-dinitroaniline?
The canonical SMILES for 3,5-dinitroaniline is Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitroaniline?
The InChIKey is MPBZUKLDHPOCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2.
What are the key properties of 3,5-dinitroaniline?
3,5-dinitroaniline has a molecular weight of 183.12 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitroaniline is sourced from PubChem (CID 12068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).