1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-diamine

C18H12N6O8 — CID 3101698

IUPAC1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-diamine
SMILESO=[N+]([O-])c1ccc(Nc2cccc(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H12N6O8/c25-21(26)13-4-6-15(17(9-13)23(29)30)19-11-2-1-3-12(8-11)20-16-7-5-14(22(27)28)10-18(16)24(31)32/h1-10,19-20H
InChIKeyWOSYJLYORHUVDG-UHFFFAOYSA-N
MW440.33 g/mol
LogP4.81
Rot. Bonds8

About 1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-diamine

1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-diamine (PubChem CID 3101698) has the molecular formula C18H12N6O8 and a molecular weight of 440.33 g/mol. Its IUPAC name is 1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-diamine
PubChem CID3101698
Molecular FormulaC18H12N6O8
Molecular Weight440.33 g/mol
Exact Mass440.07
IUPAC Name1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-diamine
SMILESO=[N+]([O-])c1ccc(Nc2cccc(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H12N6O8/c25-21(26)13-4-6-15(17(9-13)23(29)30)19-11-2-1-3-12(8-11)20-16-7-5-14(22(27)28)10-18(16)24(31)32/h1-10,19-20H
InChIKeyWOSYJLYORHUVDG-UHFFFAOYSA-N
XLogP4.81
TPSA196.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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
2-Nitrodiphenylamine
CID 8407
1,1-Diphenyl-2-picrylhydrazyl (free radical)
CID 2735032
Benzenamine, 2,4-dinitro-N-phenyl-
CID 13748
1,4-Benzenediamine, N1-(2,4-dinitrophenyl)-
CID 4267574
4-Amino-2-nitrodiphenylamine
CID 5464602
N,N'-Bis(2,4-dinitrophenyl)ethylenediamine
CID 99481
2-Nitro-N-(2-nitrophenyl)aniline
CID 87533
N-ethyl-2,4-dinitroaniline
CID 77454
Hydrazine, 1,1-diphenyl-2-(2,4,6-trinitrophenyl)-
CID 74358
1,2-Phenylenediamine, 4-nitro-N1-phenyl-
CID 3750424
4-nitro-N-(4-nitrophenyl)aniline
CID 235381

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-diamine?
The IUPAC name of 1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-diamine (CID 3101698) is 1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-diamine?
The canonical SMILES for 1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-diamine is O=[N+]([O-])c1ccc(Nc2cccc(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-diamine?
The InChIKey is WOSYJLYORHUVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6O8/c25-21(26)13-4-6-15(17(9-13)23(29)30)19-11-2-1-3-12(8-11)20-16-7-5-14(22(27)28)10-18(16)24(31)32/h1-10,19-20H.
What are the key properties of 1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-diamine?
1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-diamine has a molecular weight of 440.33 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-diamine is sourced from PubChem (CID 3101698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).