2-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine

C17H9N9O12 — CID 3084686

IUPAC2-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2cccc(Nc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])n2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H9N9O12/c27-21(28)8-4-10(23(31)32)16(11(5-8)24(33)34)19-14-2-1-3-15(18-14)20-17-12(25(35)36)6-9(22(29)30)7-13(17)26(37)38/h1-7H,(H2,18,19,20)
InChIKeyGPFSORASRNHLMZ-UHFFFAOYSA-N
MW531.31 g/mol
LogP4.02
Rot. Bonds10

About 2-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine

2-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine (PubChem CID 3084686) has the molecular formula C17H9N9O12 and a molecular weight of 531.31 g/mol. Its IUPAC name is 2-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine.

Molecular Properties

Compound Name2-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine
PubChem CID3084686
Molecular FormulaC17H9N9O12
Molecular Weight531.31 g/mol
Exact Mass531.04
IUPAC Name2-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2cccc(Nc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])n2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H9N9O12/c27-21(28)8-4-10(23(31)32)16(11(5-8)24(33)34)19-14-2-1-3-15(18-14)20-17-12(25(35)36)6-9(22(29)30)7-13(17)26(37)38/h1-7H,(H2,18,19,20)
InChIKeyGPFSORASRNHLMZ-UHFFFAOYSA-N
XLogP4.02
TPSA295.79 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.31
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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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Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine?
The IUPAC name of 2-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine (CID 3084686) is 2-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine.
What is the SMILES notation for 2-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine?
The canonical SMILES for 2-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine is O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2cccc(Nc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])n2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine?
The InChIKey is GPFSORASRNHLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9N9O12/c27-21(28)8-4-10(23(31)32)16(11(5-8)24(33)34)19-14-2-1-3-15(18-14)20-17-12(25(35)36)6-9(22(29)30)7-13(17)26(37)38/h1-7H,(H2,18,19,20).
What are the key properties of 2-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine?
2-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine has a molecular weight of 531.31 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine is sourced from PubChem (CID 3084686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).