2,4-dinitro-N-phenylaniline

C12H9N3O4 — CID 13748

IUPAC2,4-dinitro-N-phenylaniline
SMILESO=[N+]([O-])c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9N3O4/c16-14(17)10-6-7-11(12(8-10)15(18)19)13-9-4-2-1-3-5-9/h1-8,13H
InChIKeyRHTVQEPJVKUMPI-UHFFFAOYSA-N
MW259.22 g/mol
LogP3.25
Rot. Bonds4

About 2,4-dinitro-N-phenylaniline

2,4-dinitro-N-phenylaniline (PubChem CID 13748) has the molecular formula C12H9N3O4 and a molecular weight of 259.22 g/mol. Its IUPAC name is 2,4-dinitro-N-phenylaniline.

Molecular Properties

Compound Name2,4-dinitro-N-phenylaniline
PubChem CID13748
Molecular FormulaC12H9N3O4
Molecular Weight259.22 g/mol
Exact Mass259.06
IUPAC Name2,4-dinitro-N-phenylaniline
SMILESO=[N+]([O-])c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9N3O4/c16-14(17)10-6-7-11(12(8-10)15(18)19)13-9-4-2-1-3-5-9/h1-8,13H
InChIKeyRHTVQEPJVKUMPI-UHFFFAOYSA-N
XLogP3.25
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2,4-dinitro-N-phenylaniline?
The IUPAC name of 2,4-dinitro-N-phenylaniline (CID 13748) is 2,4-dinitro-N-phenylaniline.
What is the SMILES notation for 2,4-dinitro-N-phenylaniline?
The canonical SMILES for 2,4-dinitro-N-phenylaniline is O=[N+]([O-])c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-dinitro-N-phenylaniline?
The InChIKey is RHTVQEPJVKUMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4/c16-14(17)10-6-7-11(12(8-10)15(18)19)13-9-4-2-1-3-5-9/h1-8,13H.
What are the key properties of 2,4-dinitro-N-phenylaniline?
2,4-dinitro-N-phenylaniline has a molecular weight of 259.22 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-phenylaniline is sourced from PubChem (CID 13748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).