4-[2-nitro-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]phenyl]benzonitrile

C20H16N6O4 — CID 57240320

IUPAC4-[2-nitro-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(NCCNc3ccc([N+](=O)[O-])cn3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H16N6O4/c21-12-14-4-6-15(7-5-14)17-2-1-3-18(20(17)26(29)30)22-10-11-23-19-9-8-16(13-24-19)25(27)28/h1-9,13,22H,10-11H2,(H,23,24)
InChIKeyYYTUPYLYFSYWOX-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.96
Rot. Bonds8

About 4-[2-nitro-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]phenyl]benzonitrile

4-[2-nitro-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]phenyl]benzonitrile (PubChem CID 57240320) has the molecular formula C20H16N6O4 and a molecular weight of 404.39 g/mol. Its IUPAC name is 4-[2-nitro-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-nitro-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]phenyl]benzonitrile
PubChem CID57240320
Molecular FormulaC20H16N6O4
Molecular Weight404.39 g/mol
Exact Mass404.12
IUPAC Name4-[2-nitro-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(NCCNc3ccc([N+](=O)[O-])cn3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H16N6O4/c21-12-14-4-6-15(7-5-14)17-2-1-3-18(20(17)26(29)30)22-10-11-23-19-9-8-16(13-24-19)25(27)28/h1-9,13,22H,10-11H2,(H,23,24)
InChIKeyYYTUPYLYFSYWOX-UHFFFAOYSA-N
XLogP3.96
TPSA147.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 4-[2-nitro-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]phenyl]benzonitrile?
The IUPAC name of 4-[2-nitro-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]phenyl]benzonitrile (CID 57240320) is 4-[2-nitro-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]phenyl]benzonitrile.
What is the SMILES notation for 4-[2-nitro-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]phenyl]benzonitrile?
The canonical SMILES for 4-[2-nitro-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]phenyl]benzonitrile is N#Cc1ccc(-c2cccc(NCCNc3ccc([N+](=O)[O-])cn3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[2-nitro-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]phenyl]benzonitrile?
The InChIKey is YYTUPYLYFSYWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O4/c21-12-14-4-6-15(7-5-14)17-2-1-3-18(20(17)26(29)30)22-10-11-23-19-9-8-16(13-24-19)25(27)28/h1-9,13,22H,10-11H2,(H,23,24).
What are the key properties of 4-[2-nitro-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]phenyl]benzonitrile?
4-[2-nitro-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]phenyl]benzonitrile has a molecular weight of 404.39 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-nitro-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]phenyl]benzonitrile is sourced from PubChem (CID 57240320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).