1-fluoro-2-nitrobenzene;2-nitro-N,N-bis(pyridin-2-ylmethyl)aniline;2-(3-pyridin-2-ylpropyl)pyridine

C37H34FN7O4 — CID 158112288

IUPAC1-fluoro-2-nitrobenzene;2-nitro-N,N-bis(pyridin-2-ylmethyl)aniline;2-(3-pyridin-2-ylpropyl)pyridine
SMILESO=[N+]([O-])c1ccccc1F.O=[N+]([O-])c1ccccc1N(Cc1ccccn1)Cc1ccccn1.c1ccc(CCCc2ccccn2)nc1
InChIInChI=1S/C18H16N4O2.C13H14N2.C6H4FNO2/c23-22(24)18-10-2-1-9-17(18)21(13-15-7-3-5-11-19-15)14-16-8-4-6-12-20-16;1-3-10-14-12(6-1)8-5-9-13-7-2-4-11-15-13;7-5-3-1-2-4-6(5)8(9)10/h1-12H,13-14H2;1-4,6-7,10-11H,5,8-9H2;1-4H
InChIKeyFQOTYCQTABJZES-UHFFFAOYSA-N
MW659.72 g/mol
LogP7.98
Rot. Bonds11

About 1-fluoro-2-nitrobenzene;2-nitro-N,N-bis(pyridin-2-ylmethyl)aniline;2-(3-pyridin-2-ylpropyl)pyridine

1-fluoro-2-nitrobenzene;2-nitro-N,N-bis(pyridin-2-ylmethyl)aniline;2-(3-pyridin-2-ylpropyl)pyridine (PubChem CID 158112288) has the molecular formula C37H34FN7O4 and a molecular weight of 659.72 g/mol. Its IUPAC name is 1-fluoro-2-nitrobenzene;2-nitro-N,N-bis(pyridin-2-ylmethyl)aniline;2-(3-pyridin-2-ylpropyl)pyridine.

Molecular Properties

Compound Name1-fluoro-2-nitrobenzene;2-nitro-N,N-bis(pyridin-2-ylmethyl)aniline;2-(3-pyridin-2-ylpropyl)pyridine
PubChem CID158112288
Molecular FormulaC37H34FN7O4
Molecular Weight659.72 g/mol
Exact Mass659.27
IUPAC Name1-fluoro-2-nitrobenzene;2-nitro-N,N-bis(pyridin-2-ylmethyl)aniline;2-(3-pyridin-2-ylpropyl)pyridine
SMILESO=[N+]([O-])c1ccccc1F.O=[N+]([O-])c1ccccc1N(Cc1ccccn1)Cc1ccccn1.c1ccc(CCCc2ccccn2)nc1
InChIInChI=1S/C18H16N4O2.C13H14N2.C6H4FNO2/c23-22(24)18-10-2-1-9-17(18)21(13-15-7-3-5-11-19-15)14-16-8-4-6-12-20-16;1-3-10-14-12(6-1)8-5-9-13-7-2-4-11-15-13;7-5-3-1-2-4-6(5)8(9)10/h1-12H,13-14H2;1-4,6-7,10-11H,5,8-9H2;1-4H
InChIKeyFQOTYCQTABJZES-UHFFFAOYSA-N
XLogP7.98
TPSA141.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.72
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 1-fluoro-2-nitrobenzene;2-nitro-N,N-bis(pyridin-2-ylmethyl)aniline;2-(3-pyridin-2-ylpropyl)pyridine?
The IUPAC name of 1-fluoro-2-nitrobenzene;2-nitro-N,N-bis(pyridin-2-ylmethyl)aniline;2-(3-pyridin-2-ylpropyl)pyridine (CID 158112288) is 1-fluoro-2-nitrobenzene;2-nitro-N,N-bis(pyridin-2-ylmethyl)aniline;2-(3-pyridin-2-ylpropyl)pyridine.
What is the SMILES notation for 1-fluoro-2-nitrobenzene;2-nitro-N,N-bis(pyridin-2-ylmethyl)aniline;2-(3-pyridin-2-ylpropyl)pyridine?
The canonical SMILES for 1-fluoro-2-nitrobenzene;2-nitro-N,N-bis(pyridin-2-ylmethyl)aniline;2-(3-pyridin-2-ylpropyl)pyridine is O=[N+]([O-])c1ccccc1F.O=[N+]([O-])c1ccccc1N(Cc1ccccn1)Cc1ccccn1.c1ccc(CCCc2ccccn2)nc1.
What is the InChIKey of 1-fluoro-2-nitrobenzene;2-nitro-N,N-bis(pyridin-2-ylmethyl)aniline;2-(3-pyridin-2-ylpropyl)pyridine?
The InChIKey is FQOTYCQTABJZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2.C13H14N2.C6H4FNO2/c23-22(24)18-10-2-1-9-17(18)21(13-15-7-3-5-11-19-15)14-16-8-4-6-12-20-16;1-3-10-14-12(6-1)8-5-9-13-7-2-4-11-15-13;7-5-3-1-2-4-6(5)8(9)10/h1-12H,13-14H2;1-4,6-7,10-11H,5,8-9H2;1-4H.
What are the key properties of 1-fluoro-2-nitrobenzene;2-nitro-N,N-bis(pyridin-2-ylmethyl)aniline;2-(3-pyridin-2-ylpropyl)pyridine?
1-fluoro-2-nitrobenzene;2-nitro-N,N-bis(pyridin-2-ylmethyl)aniline;2-(3-pyridin-2-ylpropyl)pyridine has a molecular weight of 659.72 g/mol, XLogP of 7.98, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-nitrobenzene;2-nitro-N,N-bis(pyridin-2-ylmethyl)aniline;2-(3-pyridin-2-ylpropyl)pyridine is sourced from PubChem (CID 158112288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).