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

C12H5N7O12 — CID 8576

IUPAC2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C12H5N7O12/c20-14(21)5-1-7(16(24)25)11(8(2-5)17(26)27)13-12-9(18(28)29)3-6(15(22)23)4-10(12)19(30)31/h1-4,13H
InChIKeyCBCIHIVRDWLAME-UHFFFAOYSA-N
MW439.21 g/mol
LogP2.88
Rot. Bonds8

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

2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline (PubChem CID 8576) has the molecular formula C12H5N7O12 and a molecular weight of 439.21 g/mol. Its IUPAC name is 2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline.

Molecular Properties

Compound Name2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
PubChem CID8576
Molecular FormulaC12H5N7O12
Molecular Weight439.21 g/mol
Exact Mass439.00
IUPAC Name2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C12H5N7O12/c20-14(21)5-1-7(16(24)25)11(8(2-5)17(26)27)13-12-9(18(28)29)3-6(15(22)23)4-10(12)19(30)31/h1-4,13H
InChIKeyCBCIHIVRDWLAME-UHFFFAOYSA-N
XLogP2.88
TPSA270.87 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.21
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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

potassium;hydride;2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 173446524
2,4,6-trinitro-N-(4-nitrophenyl)aniline
CID 631601
N-(2,6-dichlorophenyl)-2,4,6-trinitroaniline
CID 21440765
N-(2,4,6-trinitroanilino)hydroxylamine
CID 174855795
N-(2-fluorophenyl)-2,4,6-trinitroaniline
CID 3312335
N-(3,4-dibromophenyl)-2,4,6-trinitroaniline
CID 21440771
N-(2,4-difluorophenyl)-2,4,6-trinitroaniline
CID 21440770
N-(2-methoxy-5-nitrophenyl)-2,4,6-trinitroaniline
CID 3703226
5-(2,4,6-trinitroanilino)-1H-pyrimidine-2,4-dione
CID 5198221
2-methyl-1,3,5-trinitrobenzene
CID 87172748
calcium bis(2,4,6-trinitrophenolate)
CID 517024
strontium bis(2,4,6-trinitrophenolate)
CID 90471623

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline?
The IUPAC name of 2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline (CID 8576) is 2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline.
What is the SMILES notation for 2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline?
The canonical SMILES for 2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline is O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline?
The InChIKey is CBCIHIVRDWLAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5N7O12/c20-14(21)5-1-7(16(24)25)11(8(2-5)17(26)27)13-12-9(18(28)29)3-6(15(22)23)4-10(12)19(30)31/h1-4,13H.
What are the key properties of 2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline?
2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline has a molecular weight of 439.21 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline is sourced from PubChem (CID 8576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).