2,4-dinitro-N,N-bis(pyridin-2-ylmethyl)aniline;1-fluoro-2,4-dinitrobenzene;2-(3-pyridin-2-ylpropyl)pyridine

C37H32FN9O8 — CID 159883414

IUPAC2,4-dinitro-N,N-bis(pyridin-2-ylmethyl)aniline;1-fluoro-2,4-dinitrobenzene;2-(3-pyridin-2-ylpropyl)pyridine
SMILESO=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1.O=[N+]([O-])c1ccc(N(Cc2ccccn2)Cc2ccccn2)c([N+](=O)[O-])c1.c1ccc(CCCc2ccccn2)nc1
InChIInChI=1S/C18H15N5O4.C13H14N2.C6H3FN2O4/c24-22(25)16-7-8-17(18(11-16)23(26)27)21(12-14-5-1-3-9-19-14)13-15-6-2-4-10-20-15;1-3-10-14-12(6-1)8-5-9-13-7-2-4-11-15-13;7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-11H,12-13H2;1-4,6-7,10-11H,5,8-9H2;1-3H
InChIKeyNTVAUINDKJOFEK-UHFFFAOYSA-N
MW749.72 g/mol
LogP7.79
Rot. Bonds13

About 2,4-dinitro-N,N-bis(pyridin-2-ylmethyl)aniline;1-fluoro-2,4-dinitrobenzene;2-(3-pyridin-2-ylpropyl)pyridine

2,4-dinitro-N,N-bis(pyridin-2-ylmethyl)aniline;1-fluoro-2,4-dinitrobenzene;2-(3-pyridin-2-ylpropyl)pyridine (PubChem CID 159883414) has the molecular formula C37H32FN9O8 and a molecular weight of 749.72 g/mol. Its IUPAC name is 2,4-dinitro-N,N-bis(pyridin-2-ylmethyl)aniline;1-fluoro-2,4-dinitrobenzene;2-(3-pyridin-2-ylpropyl)pyridine.

Molecular Properties

Compound Name2,4-dinitro-N,N-bis(pyridin-2-ylmethyl)aniline;1-fluoro-2,4-dinitrobenzene;2-(3-pyridin-2-ylpropyl)pyridine
PubChem CID159883414
Molecular FormulaC37H32FN9O8
Molecular Weight749.72 g/mol
Exact Mass749.24
IUPAC Name2,4-dinitro-N,N-bis(pyridin-2-ylmethyl)aniline;1-fluoro-2,4-dinitrobenzene;2-(3-pyridin-2-ylpropyl)pyridine
SMILESO=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1.O=[N+]([O-])c1ccc(N(Cc2ccccn2)Cc2ccccn2)c([N+](=O)[O-])c1.c1ccc(CCCc2ccccn2)nc1
InChIInChI=1S/C18H15N5O4.C13H14N2.C6H3FN2O4/c24-22(25)16-7-8-17(18(11-16)23(26)27)21(12-14-5-1-3-9-19-14)13-15-6-2-4-10-20-15;1-3-10-14-12(6-1)8-5-9-13-7-2-4-11-15-13;7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-11H,12-13H2;1-4,6-7,10-11H,5,8-9H2;1-3H
InChIKeyNTVAUINDKJOFEK-UHFFFAOYSA-N
XLogP7.79
TPSA227.36 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.72
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 2,4-dinitro-N,N-bis(pyridin-2-ylmethyl)aniline;1-fluoro-2,4-dinitrobenzene;2-(3-pyridin-2-ylpropyl)pyridine?
The IUPAC name of 2,4-dinitro-N,N-bis(pyridin-2-ylmethyl)aniline;1-fluoro-2,4-dinitrobenzene;2-(3-pyridin-2-ylpropyl)pyridine (CID 159883414) is 2,4-dinitro-N,N-bis(pyridin-2-ylmethyl)aniline;1-fluoro-2,4-dinitrobenzene;2-(3-pyridin-2-ylpropyl)pyridine.
What is the SMILES notation for 2,4-dinitro-N,N-bis(pyridin-2-ylmethyl)aniline;1-fluoro-2,4-dinitrobenzene;2-(3-pyridin-2-ylpropyl)pyridine?
The canonical SMILES for 2,4-dinitro-N,N-bis(pyridin-2-ylmethyl)aniline;1-fluoro-2,4-dinitrobenzene;2-(3-pyridin-2-ylpropyl)pyridine is O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1.O=[N+]([O-])c1ccc(N(Cc2ccccn2)Cc2ccccn2)c([N+](=O)[O-])c1.c1ccc(CCCc2ccccn2)nc1.
What is the InChIKey of 2,4-dinitro-N,N-bis(pyridin-2-ylmethyl)aniline;1-fluoro-2,4-dinitrobenzene;2-(3-pyridin-2-ylpropyl)pyridine?
The InChIKey is NTVAUINDKJOFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O4.C13H14N2.C6H3FN2O4/c24-22(25)16-7-8-17(18(11-16)23(26)27)21(12-14-5-1-3-9-19-14)13-15-6-2-4-10-20-15;1-3-10-14-12(6-1)8-5-9-13-7-2-4-11-15-13;7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-11H,12-13H2;1-4,6-7,10-11H,5,8-9H2;1-3H.
What are the key properties of 2,4-dinitro-N,N-bis(pyridin-2-ylmethyl)aniline;1-fluoro-2,4-dinitrobenzene;2-(3-pyridin-2-ylpropyl)pyridine?
2,4-dinitro-N,N-bis(pyridin-2-ylmethyl)aniline;1-fluoro-2,4-dinitrobenzene;2-(3-pyridin-2-ylpropyl)pyridine has a molecular weight of 749.72 g/mol, XLogP of 7.79, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N,N-bis(pyridin-2-ylmethyl)aniline;1-fluoro-2,4-dinitrobenzene;2-(3-pyridin-2-ylpropyl)pyridine is sourced from PubChem (CID 159883414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).