N-(2,4-dinitrophenyl)-2,4-dinitroaniline

C12H7N5O8 — CID 17967

IUPACN-(2,4-dinitrophenyl)-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C12H7N5O8/c18-14(19)7-1-3-9(11(5-7)16(22)23)13-10-4-2-8(15(20)21)6-12(10)17(24)25/h1-6,13H
InChIKeyUHWJMXASZSKFEO-UHFFFAOYSA-N
MW349.22 g/mol
LogP3.06
Rot. Bonds6

About N-(2,4-dinitrophenyl)-2,4-dinitroaniline

N-(2,4-dinitrophenyl)-2,4-dinitroaniline (PubChem CID 17967) has the molecular formula C12H7N5O8 and a molecular weight of 349.22 g/mol. Its IUPAC name is N-(2,4-dinitrophenyl)-2,4-dinitroaniline.

Molecular Properties

Compound NameN-(2,4-dinitrophenyl)-2,4-dinitroaniline
PubChem CID17967
Molecular FormulaC12H7N5O8
Molecular Weight349.22 g/mol
Exact Mass349.03
IUPAC NameN-(2,4-dinitrophenyl)-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C12H7N5O8/c18-14(19)7-1-3-9(11(5-7)16(22)23)13-10-4-2-8(15(20)21)6-12(10)17(24)25/h1-6,13H
InChIKeyUHWJMXASZSKFEO-UHFFFAOYSA-N
XLogP3.06
TPSA184.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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
2,4-Diaminodiphenylamine
CID 8683
Benzenamine, 2,4-dinitro-N-phenyl-
CID 13748
1,4-Benzenediamine, N1-(2,4-dinitrophenyl)-
CID 4267574
Acetamide, N-(2,4-dinitrophenyl)-
CID 69124
1,1-Diphenyl-2-picrylhydrazyl (free radical)
CID 2735032
4-Amino-2-nitrodiphenylamine
CID 5464602
N,N'-Bis(2,4-dinitrophenyl)ethylenediamine
CID 99481
2-Nitro-N-(2-nitrophenyl)aniline
CID 87533
5-(4-Methylpiperazin-1-yl)-2-nitroaniline
CID 2760034

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dinitrophenyl)-2,4-dinitroaniline?
The IUPAC name of N-(2,4-dinitrophenyl)-2,4-dinitroaniline (CID 17967) is N-(2,4-dinitrophenyl)-2,4-dinitroaniline.
What is the SMILES notation for N-(2,4-dinitrophenyl)-2,4-dinitroaniline?
The canonical SMILES for N-(2,4-dinitrophenyl)-2,4-dinitroaniline is O=[N+]([O-])c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of N-(2,4-dinitrophenyl)-2,4-dinitroaniline?
The InChIKey is UHWJMXASZSKFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5O8/c18-14(19)7-1-3-9(11(5-7)16(22)23)13-10-4-2-8(15(20)21)6-12(10)17(24)25/h1-6,13H.
What are the key properties of N-(2,4-dinitrophenyl)-2,4-dinitroaniline?
N-(2,4-dinitrophenyl)-2,4-dinitroaniline has a molecular weight of 349.22 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dinitrophenyl)-2,4-dinitroaniline is sourced from PubChem (CID 17967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).