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

C17H9N9O12 — CID 57358033

IUPAC6-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine
SMILESNc1cccc(N(c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])n1
InChIInChI=1S/C17H9N9O12/c18-14-2-1-3-15(19-14)20(16-10(23(31)32)4-8(21(27)28)5-11(16)24(33)34)17-12(25(35)36)6-9(22(29)30)7-13(17)26(37)38/h1-7H,(H2,18,19)
InChIKeyJZXYVSQHRSBWOD-UHFFFAOYSA-N
MW531.31 g/mol
LogP3.58
Rot. Bonds9

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

6-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine (PubChem CID 57358033) has the molecular formula C17H9N9O12 and a molecular weight of 531.31 g/mol. Its IUPAC name is 6-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine.

Molecular Properties

Compound Name6-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine
PubChem CID57358033
Molecular FormulaC17H9N9O12
Molecular Weight531.31 g/mol
Exact Mass531.04
IUPAC Name6-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine
SMILESNc1cccc(N(c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])n1
InChIInChI=1S/C17H9N9O12/c18-14-2-1-3-15(19-14)20(16-10(23(31)32)4-8(21(27)28)5-11(16)24(33)34)17-12(25(35)36)6-9(22(29)30)7-13(17)26(37)38/h1-7H,(H2,18,19)
InChIKeyJZXYVSQHRSBWOD-UHFFFAOYSA-N
XLogP3.58
TPSA300.99 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.31
LogP ≤ 53.58
H-Bond Donors ≤ 51
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 6-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine?
The IUPAC name of 6-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine (CID 57358033) is 6-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine.
What is the SMILES notation for 6-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine?
The canonical SMILES for 6-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine is Nc1cccc(N(c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])n1.
What is the InChIKey of 6-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine?
The InChIKey is JZXYVSQHRSBWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9N9O12/c18-14-2-1-3-15(19-14)20(16-10(23(31)32)4-8(21(27)28)5-11(16)24(33)34)17-12(25(35)36)6-9(22(29)30)7-13(17)26(37)38/h1-7H,(H2,18,19).
What are the key properties of 6-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine?
6-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine has a molecular weight of 531.31 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine is sourced from PubChem (CID 57358033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).