2,4-dinitro-N-[(10-oxothioxanthen-9-ylidene)amino]aniline

C19H12N4O5S — CID 10982424

IUPAC2,4-dinitro-N-[(10-oxothioxanthen-9-ylidene)amino]aniline
SMILESO=[N+]([O-])c1ccc(NN=C2c3ccccc3S(=O)c3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C19H12N4O5S/c24-22(25)12-9-10-15(16(11-12)23(26)27)20-21-19-13-5-1-3-7-17(13)29(28)18-8-4-2-6-14(18)19/h1-11,20H/b21-19-
InChIKeySLVTWFQJLBVRRZ-VZCXRCSSSA-N
MW408.40 g/mol
LogP3.85
Rot. Bonds4

About 2,4-dinitro-N-[(10-oxothioxanthen-9-ylidene)amino]aniline

2,4-dinitro-N-[(10-oxothioxanthen-9-ylidene)amino]aniline (PubChem CID 10982424) has the molecular formula C19H12N4O5S and a molecular weight of 408.40 g/mol. Its IUPAC name is 2,4-dinitro-N-[(10-oxothioxanthen-9-ylidene)amino]aniline.

Molecular Properties

Compound Name2,4-dinitro-N-[(10-oxothioxanthen-9-ylidene)amino]aniline
PubChem CID10982424
Molecular FormulaC19H12N4O5S
Molecular Weight408.40 g/mol
Exact Mass408.05
IUPAC Name2,4-dinitro-N-[(10-oxothioxanthen-9-ylidene)amino]aniline
SMILESO=[N+]([O-])c1ccc(NN=C2c3ccccc3S(=O)c3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C19H12N4O5S/c24-22(25)12-9-10-15(16(11-12)23(26)27)20-21-19-13-5-1-3-7-17(13)29(28)18-8-4-2-6-14(18)19/h1-11,20H/b21-19-
InChIKeySLVTWFQJLBVRRZ-VZCXRCSSSA-N
XLogP3.85
TPSA127.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

9-[(2,4-dinitrophenyl)hydrazinylidene]fluorene-2,4-diol
CID 135962076
N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline
CID 5379027
N-[(E)-benzo[7]annulen-5-ylideneamino]-2,4-dinitroaniline
CID 90470398
N-(2,4-dinitrophenyl)nitrous amide
CID 54504418
N,N-diethyl-4-(2-fluoren-9-ylidenehydrazinyl)-3-nitrobenzenesulfonamide
CID 5215796
N-[(E)-(3,3-diphenyl-2-benzothiophen-1-ylidene)amino]-2,4-dinitroaniline
CID 6165490
N-(benzhydrylideneamino)-2,4-dinitroaniline
CID 139071012
4-[(2,4-dinitrophenyl)hydrazinylidene]-3a,8b-dihydroxy-1,3-dimethylindeno[1,2-d]imidazol-2-one
CID 3089481
N-[(Z)-[(2Z)-2-(naphthalen-1-ylmethylidene)-3,4-dihydronaphthalen-1-ylidene]amino]-2,4-dinitroaniline
CID 98526847
N-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)amino]-2,4-dinitroaniline
CID 2752978
2,4-dinitro-N-[(E)-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylideneamino]aniline
CID 90482633
N-(dideuteriomethylideneamino)-2,4-dinitroaniline
CID 100938407

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-[(10-oxothioxanthen-9-ylidene)amino]aniline?
The IUPAC name of 2,4-dinitro-N-[(10-oxothioxanthen-9-ylidene)amino]aniline (CID 10982424) is 2,4-dinitro-N-[(10-oxothioxanthen-9-ylidene)amino]aniline.
What is the SMILES notation for 2,4-dinitro-N-[(10-oxothioxanthen-9-ylidene)amino]aniline?
The canonical SMILES for 2,4-dinitro-N-[(10-oxothioxanthen-9-ylidene)amino]aniline is O=[N+]([O-])c1ccc(NN=C2c3ccccc3S(=O)c3ccccc32)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-dinitro-N-[(10-oxothioxanthen-9-ylidene)amino]aniline?
The InChIKey is SLVTWFQJLBVRRZ-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H12N4O5S/c24-22(25)12-9-10-15(16(11-12)23(26)27)20-21-19-13-5-1-3-7-17(13)29(28)18-8-4-2-6-14(18)19/h1-11,20H/b21-19-.
What are the key properties of 2,4-dinitro-N-[(10-oxothioxanthen-9-ylidene)amino]aniline?
2,4-dinitro-N-[(10-oxothioxanthen-9-ylidene)amino]aniline has a molecular weight of 408.40 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-[(10-oxothioxanthen-9-ylidene)amino]aniline is sourced from PubChem (CID 10982424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).