1-methanidyl-3-nitrobenzene;5-piperazin-4-id-1-ylquinoline;tungsten;yttrium

C20H20N4O2WY-2 — CID 58977236

IUPAC1-methanidyl-3-nitrobenzene;5-piperazin-4-id-1-ylquinoline;tungsten;yttrium
SMILES[CH2-]c1cccc([N+](=O)[O-])c1.[W].[Y].c1cc(N2CC[N-]CC2)c2cccnc2c1
InChIInChI=1S/C13H14N3.C7H6NO2.W.Y/c1-4-12-11(3-2-6-15-12)13(5-1)16-9-7-14-8-10-16;1-6-3-2-4-7(5-6)8(9)10;;/h1-6H,7-10H2;2-5H,1H2;;/q2*-1;;
InChIKeyRJJNCZTWLJJDOU-UHFFFAOYSA-N
MW621.15 g/mol
LogP4.20
Rot. Bonds2

About 1-methanidyl-3-nitrobenzene;5-piperazin-4-id-1-ylquinoline;tungsten;yttrium

1-methanidyl-3-nitrobenzene;5-piperazin-4-id-1-ylquinoline;tungsten;yttrium (PubChem CID 58977236) has the molecular formula C20H20N4O2WY-2 and a molecular weight of 621.15 g/mol. Its IUPAC name is 1-methanidyl-3-nitrobenzene;5-piperazin-4-id-1-ylquinoline;tungsten;yttrium.

Molecular Properties

Compound Name1-methanidyl-3-nitrobenzene;5-piperazin-4-id-1-ylquinoline;tungsten;yttrium
PubChem CID58977236
Molecular FormulaC20H20N4O2WY-2
Molecular Weight621.15 g/mol
Exact Mass621.02
IUPAC Name1-methanidyl-3-nitrobenzene;5-piperazin-4-id-1-ylquinoline;tungsten;yttrium
SMILES[CH2-]c1cccc([N+](=O)[O-])c1.[W].[Y].c1cc(N2CC[N-]CC2)c2cccnc2c1
InChIInChI=1S/C13H14N3.C7H6NO2.W.Y/c1-4-12-11(3-2-6-15-12)13(5-1)16-9-7-14-8-10-16;1-6-3-2-4-7(5-6)8(9)10;;/h1-6H,7-10H2;2-5H,1H2;;/q2*-1;;
InChIKeyRJJNCZTWLJJDOU-UHFFFAOYSA-N
XLogP4.20
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.15
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 1-methanidyl-3-nitrobenzene;5-piperazin-4-id-1-ylquinoline;tungsten;yttrium?
The IUPAC name of 1-methanidyl-3-nitrobenzene;5-piperazin-4-id-1-ylquinoline;tungsten;yttrium (CID 58977236) is 1-methanidyl-3-nitrobenzene;5-piperazin-4-id-1-ylquinoline;tungsten;yttrium.
What is the SMILES notation for 1-methanidyl-3-nitrobenzene;5-piperazin-4-id-1-ylquinoline;tungsten;yttrium?
The canonical SMILES for 1-methanidyl-3-nitrobenzene;5-piperazin-4-id-1-ylquinoline;tungsten;yttrium is [CH2-]c1cccc([N+](=O)[O-])c1.[W].[Y].c1cc(N2CC[N-]CC2)c2cccnc2c1.
What is the InChIKey of 1-methanidyl-3-nitrobenzene;5-piperazin-4-id-1-ylquinoline;tungsten;yttrium?
The InChIKey is RJJNCZTWLJJDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N3.C7H6NO2.W.Y/c1-4-12-11(3-2-6-15-12)13(5-1)16-9-7-14-8-10-16;1-6-3-2-4-7(5-6)8(9)10;;/h1-6H,7-10H2;2-5H,1H2;;/q2*-1;;.
What are the key properties of 1-methanidyl-3-nitrobenzene;5-piperazin-4-id-1-ylquinoline;tungsten;yttrium?
1-methanidyl-3-nitrobenzene;5-piperazin-4-id-1-ylquinoline;tungsten;yttrium has a molecular weight of 621.15 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methanidyl-3-nitrobenzene;5-piperazin-4-id-1-ylquinoline;tungsten;yttrium is sourced from PubChem (CID 58977236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).