2-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]isoindole-1,3-dione

C20H12N4O5 — CID 5346127

IUPAC2-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C20H12N4O5/c25-19-16-3-1-2-4-17(16)20(26)23(19)22-11-13-5-8-15(9-6-13)29-18-10-7-14(12-21-18)24(27)28/h1-12H/b22-11+
InChIKeyRELYLRUNXQXQKX-SSDVNMTOSA-N
MW388.34 g/mol
LogP3.41
Rot. Bonds5

About 2-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]isoindole-1,3-dione

2-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]isoindole-1,3-dione (PubChem CID 5346127) has the molecular formula C20H12N4O5 and a molecular weight of 388.34 g/mol. Its IUPAC name is 2-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]isoindole-1,3-dione
PubChem CID5346127
Molecular FormulaC20H12N4O5
Molecular Weight388.34 g/mol
Exact Mass388.08
IUPAC Name2-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C20H12N4O5/c25-19-16-3-1-2-4-17(16)20(26)23(19)22-11-13-5-8-15(9-6-13)29-18-10-7-14(12-21-18)24(27)28/h1-12H/b22-11+
InChIKeyRELYLRUNXQXQKX-SSDVNMTOSA-N
XLogP3.41
TPSA115.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]isoindole-1,3-dione (CID 5346127) is 2-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of 2-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]isoindole-1,3-dione?
The InChIKey is RELYLRUNXQXQKX-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H12N4O5/c25-19-16-3-1-2-4-17(16)20(26)23(19)22-11-13-5-8-15(9-6-13)29-18-10-7-14(12-21-18)24(27)28/h1-12H/b22-11+.
What are the key properties of 2-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]isoindole-1,3-dione?
2-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]isoindole-1,3-dione has a molecular weight of 388.34 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]isoindole-1,3-dione is sourced from PubChem (CID 5346127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).