2,4-dinitro-N-(4-phenylphenyl)aniline

C18H13N3O4 — CID 630649

IUPAC2,4-dinitro-N-(4-phenylphenyl)aniline
SMILESO=[N+]([O-])c1ccc(Nc2ccc(-c3ccccc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H13N3O4/c22-20(23)16-10-11-17(18(12-16)21(24)25)19-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12,19H
InChIKeyGDFFMQWMZCXBNT-UHFFFAOYSA-N
MW335.32 g/mol
LogP4.91
Rot. Bonds5

About 2,4-dinitro-N-(4-phenylphenyl)aniline

2,4-dinitro-N-(4-phenylphenyl)aniline (PubChem CID 630649) has the molecular formula C18H13N3O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is 2,4-dinitro-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name2,4-dinitro-N-(4-phenylphenyl)aniline
PubChem CID630649
Molecular FormulaC18H13N3O4
Molecular Weight335.32 g/mol
Exact Mass335.09
IUPAC Name2,4-dinitro-N-(4-phenylphenyl)aniline
SMILESO=[N+]([O-])c1ccc(Nc2ccc(-c3ccccc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H13N3O4/c22-20(23)16-10-11-17(18(12-16)21(24)25)19-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12,19H
InChIKeyGDFFMQWMZCXBNT-UHFFFAOYSA-N
XLogP4.91
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 54.91
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-(4-phenylphenyl)aniline?
The IUPAC name of 2,4-dinitro-N-(4-phenylphenyl)aniline (CID 630649) is 2,4-dinitro-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 2,4-dinitro-N-(4-phenylphenyl)aniline?
The canonical SMILES for 2,4-dinitro-N-(4-phenylphenyl)aniline is O=[N+]([O-])c1ccc(Nc2ccc(-c3ccccc3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-dinitro-N-(4-phenylphenyl)aniline?
The InChIKey is GDFFMQWMZCXBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4/c22-20(23)16-10-11-17(18(12-16)21(24)25)19-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12,19H.
What are the key properties of 2,4-dinitro-N-(4-phenylphenyl)aniline?
2,4-dinitro-N-(4-phenylphenyl)aniline has a molecular weight of 335.32 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 630649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).