1,2-dinitrobenzene;N,N-diphenylaniline

C24H19N3O4 — CID 174468566

IUPAC1,2-dinitrobenzene;N,N-diphenylaniline
SMILESO=[N+]([O-])c1ccccc1[N+](=O)[O-].c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15N.C6H4N2O4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-15H;1-4H
InChIKeyQIGADRULINARFV-UHFFFAOYSA-N
MW413.43 g/mol
LogP6.66
Rot. Bonds5

About 1,2-dinitrobenzene;N,N-diphenylaniline

1,2-dinitrobenzene;N,N-diphenylaniline (PubChem CID 174468566) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is 1,2-dinitrobenzene;N,N-diphenylaniline.

Molecular Properties

Compound Name1,2-dinitrobenzene;N,N-diphenylaniline
PubChem CID174468566
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC Name1,2-dinitrobenzene;N,N-diphenylaniline
SMILESO=[N+]([O-])c1ccccc1[N+](=O)[O-].c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15N.C6H4N2O4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-15H;1-4H
InChIKeyQIGADRULINARFV-UHFFFAOYSA-N
XLogP6.66
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.43
LogP ≤ 56.66
H-Bond Donors ≤ 50
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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Related Compounds

azanide;1,2-dinitrobenzene;platinum
CID 158959684
2-(2-nitrophenyl)-1,1-diphenylhydrazine
CID 23118944
4-(4-nitrophenoxy)-N,N-diphenylaniline
CID 132556433
N-chloro-3,4-dinitro-N-phenylaniline
CID 174733567
N,N-diphenylaniline;silane
CID 131739129
2-(5-nitronaphthalen-1-yl)-1-[4-(N-phenylanilino)phenyl]ethanone
CID 132502754
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
acetonitrile;1,2-dinitrobenzene
CID 174895848
5-methoxy-2-nitro-N,N-diphenylaniline
CID 67365433
N-ethyl-N-[2-(2-nitrophenyl)ethyl]aniline;hydrochloride
CID 70525444
N-chloro-2,3-dinitro-N-phenylaniline
CID 174493195
acetylene;N,N-diphenylaniline
CID 162160270

Frequently Asked Questions

What is the IUPAC name of 1,2-dinitrobenzene;N,N-diphenylaniline?
The IUPAC name of 1,2-dinitrobenzene;N,N-diphenylaniline (CID 174468566) is 1,2-dinitrobenzene;N,N-diphenylaniline.
What is the SMILES notation for 1,2-dinitrobenzene;N,N-diphenylaniline?
The canonical SMILES for 1,2-dinitrobenzene;N,N-diphenylaniline is O=[N+]([O-])c1ccccc1[N+](=O)[O-].c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,2-dinitrobenzene;N,N-diphenylaniline?
The InChIKey is QIGADRULINARFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N.C6H4N2O4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-15H;1-4H.
What are the key properties of 1,2-dinitrobenzene;N,N-diphenylaniline?
1,2-dinitrobenzene;N,N-diphenylaniline has a molecular weight of 413.43 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dinitrobenzene;N,N-diphenylaniline is sourced from PubChem (CID 174468566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).