2,4,6-trinitro-N-(4-nitrophenyl)aniline

C12H7N5O8 — CID 631601

IUPAC2,4,6-trinitro-N-(4-nitrophenyl)aniline
SMILESO=[N+]([O-])c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H7N5O8/c18-14(19)8-3-1-7(2-4-8)13-12-10(16(22)23)5-9(15(20)21)6-11(12)17(24)25/h1-6,13H
InChIKeyXPASUWOQXAHESL-UHFFFAOYSA-N
MW349.22 g/mol
LogP3.06
Rot. Bonds6

About 2,4,6-trinitro-N-(4-nitrophenyl)aniline

2,4,6-trinitro-N-(4-nitrophenyl)aniline (PubChem CID 631601) has the molecular formula C12H7N5O8 and a molecular weight of 349.22 g/mol. Its IUPAC name is 2,4,6-trinitro-N-(4-nitrophenyl)aniline.

Molecular Properties

Compound Name2,4,6-trinitro-N-(4-nitrophenyl)aniline
PubChem CID631601
Molecular FormulaC12H7N5O8
Molecular Weight349.22 g/mol
Exact Mass349.03
IUPAC Name2,4,6-trinitro-N-(4-nitrophenyl)aniline
SMILESO=[N+]([O-])c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H7N5O8/c18-14(19)8-3-1-7(2-4-8)13-12-10(16(22)23)5-9(15(20)21)6-11(12)17(24)25/h1-6,13H
InChIKeyXPASUWOQXAHESL-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

2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 8576
N-(3,4-dibromophenyl)-2,4,6-trinitroaniline
CID 21440771
potassium;hydride;2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 173446524
N-(2,6-dichlorophenyl)-2,4,6-trinitroaniline
CID 21440765
3,5-dinitro-2-(4-sulfamoylanilino)benzoic acid
CID 2834850
2-(4-ethylanilino)-3,5-dinitrobenzoic acid
CID 132591570
N-(2-methoxy-5-nitrophenyl)-2,4,6-trinitroaniline
CID 3703226
4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine
CID 102249231
N-(2-fluorophenyl)-2,4,6-trinitroaniline
CID 3312335
5-chloro-2,4-dinitro-N-(4-nitrophenyl)aniline
CID 70682761
N-naphthalen-1-yl-4-(2,4,6-trinitroanilino)benzamide
CID 2840888
N-(2,4,6-trinitroanilino)hydroxylamine
CID 174855795

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trinitro-N-(4-nitrophenyl)aniline?
The IUPAC name of 2,4,6-trinitro-N-(4-nitrophenyl)aniline (CID 631601) is 2,4,6-trinitro-N-(4-nitrophenyl)aniline.
What is the SMILES notation for 2,4,6-trinitro-N-(4-nitrophenyl)aniline?
The canonical SMILES for 2,4,6-trinitro-N-(4-nitrophenyl)aniline is O=[N+]([O-])c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2,4,6-trinitro-N-(4-nitrophenyl)aniline?
The InChIKey is XPASUWOQXAHESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5O8/c18-14(19)8-3-1-7(2-4-8)13-12-10(16(22)23)5-9(15(20)21)6-11(12)17(24)25/h1-6,13H.
What are the key properties of 2,4,6-trinitro-N-(4-nitrophenyl)aniline?
2,4,6-trinitro-N-(4-nitrophenyl)aniline 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 2,4,6-trinitro-N-(4-nitrophenyl)aniline is sourced from PubChem (CID 631601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).