2,4,6-trinitrobenzene-1,3,5-triamine

C6H6N6O6 — CID 18286

IUPAC2,4,6-trinitrobenzene-1,3,5-triamine
SMILESNc1c([N+](=O)[O-])c(N)c([N+](=O)[O-])c(N)c1[N+](=O)[O-]
InChIInChI=1S/C6H6N6O6/c7-1-4(10(13)14)2(8)6(12(17)18)3(9)5(1)11(15)16/h7-9H2
InChIKeyJDFUJAMTCCQARF-UHFFFAOYSA-N
MW258.15 g/mol
LogP0.16
Rot. Bonds3

About 2,4,6-trinitrobenzene-1,3,5-triamine

2,4,6-trinitrobenzene-1,3,5-triamine (PubChem CID 18286) has the molecular formula C6H6N6O6 and a molecular weight of 258.15 g/mol. Its IUPAC name is 2,4,6-trinitrobenzene-1,3,5-triamine.

Molecular Properties

Compound Name2,4,6-trinitrobenzene-1,3,5-triamine
PubChem CID18286
Molecular FormulaC6H6N6O6
Molecular Weight258.15 g/mol
Exact Mass258.03
IUPAC Name2,4,6-trinitrobenzene-1,3,5-triamine
SMILESNc1c([N+](=O)[O-])c(N)c([N+](=O)[O-])c(N)c1[N+](=O)[O-]
InChIInChI=1S/C6H6N6O6/c7-1-4(10(13)14)2(8)6(12(17)18)3(9)5(1)11(15)16/h7-9H2
InChIKeyJDFUJAMTCCQARF-UHFFFAOYSA-N
XLogP0.16
TPSA207.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-Nitro-4-phenylenediamine
CID 4338370
2,4-Dinitroaniline
CID 7321
4-Nitro-1,3-benzenediamine
CID 21208
2,6-Dinitroaniline
CID 69070
2,4,6-Trinitroaniline
CID 10271
1,3,5-Triazido-2,4,6-trinitrobenzene
CID 62844
1,3-Benzenediamine, 2,4,6-trinitro-
CID 15396
Hexanitrosobenzene
CID 85134
5-Fluoro-2,4-dinitroaniline
CID 73944
Hexanitrobenzene
CID 12488953
4,6-Dinitrobenzene-1,3-diamine
CID 291796
3,4-Dinitroaniline
CID 136407

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trinitrobenzene-1,3,5-triamine?
The IUPAC name of 2,4,6-trinitrobenzene-1,3,5-triamine (CID 18286) is 2,4,6-trinitrobenzene-1,3,5-triamine.
What is the SMILES notation for 2,4,6-trinitrobenzene-1,3,5-triamine?
The canonical SMILES for 2,4,6-trinitrobenzene-1,3,5-triamine is Nc1c([N+](=O)[O-])c(N)c([N+](=O)[O-])c(N)c1[N+](=O)[O-].
What is the InChIKey of 2,4,6-trinitrobenzene-1,3,5-triamine?
The InChIKey is JDFUJAMTCCQARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N6O6/c7-1-4(10(13)14)2(8)6(12(17)18)3(9)5(1)11(15)16/h7-9H2.
What are the key properties of 2,4,6-trinitrobenzene-1,3,5-triamine?
2,4,6-trinitrobenzene-1,3,5-triamine has a molecular weight of 258.15 g/mol, XLogP of 0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trinitrobenzene-1,3,5-triamine is sourced from PubChem (CID 18286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).