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

C12H8N4O6 — CID 13774

IUPAC2,4-dinitro-N-(4-nitrophenyl)aniline
SMILESO=[N+]([O-])c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H8N4O6/c17-14(18)9-3-1-8(2-4-9)13-11-6-5-10(15(19)20)7-12(11)16(21)22/h1-7,13H
InChIKeyMQZAHSOZWFOSGD-UHFFFAOYSA-N
MW304.22 g/mol
LogP3.15
Rot. Bonds5

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

2,4-dinitro-N-(4-nitrophenyl)aniline (PubChem CID 13774) has the molecular formula C12H8N4O6 and a molecular weight of 304.22 g/mol. Its IUPAC name is 2,4-dinitro-N-(4-nitrophenyl)aniline.

Molecular Properties

Compound Name2,4-dinitro-N-(4-nitrophenyl)aniline
PubChem CID13774
Molecular FormulaC12H8N4O6
Molecular Weight304.22 g/mol
Exact Mass304.04
IUPAC Name2,4-dinitro-N-(4-nitrophenyl)aniline
SMILESO=[N+]([O-])c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H8N4O6/c17-14(18)9-3-1-8(2-4-9)13-11-6-5-10(15(19)20)7-12(11)16(21)22/h1-7,13H
InChIKeyMQZAHSOZWFOSGD-UHFFFAOYSA-N
XLogP3.15
TPSA141.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

Dipicrylamine
CID 8576
4-Nitrodiphenylamine
CID 13271
2-Nitrodiphenylamine
CID 8407
1,1-Diphenyl-2-picrylhydrazyl (free radical)
CID 2735032
2,4-Diaminodiphenylamine
CID 8683
Benzenamine, 2,4-dinitro-N-phenyl-
CID 13748
1,4-Benzenediamine, N1-(2,4-dinitrophenyl)-
CID 4267574
N-(3-Aminopropyl)-2-nitrobenzenamine
CID 3581192
Acetamide, N-(2,4-dinitrophenyl)-
CID 69124
4-Amino-2-nitrodiphenylamine
CID 5464602
N,N'-Bis(2,4-dinitrophenyl)ethylenediamine
CID 99481
2-Nitro-N-(2-nitrophenyl)aniline
CID 87533

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-(4-nitrophenyl)aniline?
The IUPAC name of 2,4-dinitro-N-(4-nitrophenyl)aniline (CID 13774) is 2,4-dinitro-N-(4-nitrophenyl)aniline.
What is the SMILES notation for 2,4-dinitro-N-(4-nitrophenyl)aniline?
The canonical SMILES for 2,4-dinitro-N-(4-nitrophenyl)aniline is O=[N+]([O-])c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2,4-dinitro-N-(4-nitrophenyl)aniline?
The InChIKey is MQZAHSOZWFOSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O6/c17-14(18)9-3-1-8(2-4-9)13-11-6-5-10(15(19)20)7-12(11)16(21)22/h1-7,13H.
What are the key properties of 2,4-dinitro-N-(4-nitrophenyl)aniline?
2,4-dinitro-N-(4-nitrophenyl)aniline has a molecular weight of 304.22 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-(4-nitrophenyl)aniline is sourced from PubChem (CID 13774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).