4,5,6,7-tetrachloro-2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione

C16H5Cl4N3O3 — CID 135908700

IUPAC4,5,6,7-tetrachloro-2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione
SMILESO=C1Nc2ccccc2/C1=N\N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C16H5Cl4N3O3/c17-9-7-8(10(18)12(20)11(9)19)16(26)23(15(7)25)22-13-5-3-1-2-4-6(5)21-14(13)24/h1-4H,(H,21,22,24)
InChIKeyHFVGNPNWJAPQFJ-UHFFFAOYSA-N
MW429.05 g/mol
LogP4.25
Rot. Bonds1

About 4,5,6,7-tetrachloro-2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione

4,5,6,7-tetrachloro-2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione (PubChem CID 135908700) has the molecular formula C16H5Cl4N3O3 and a molecular weight of 429.05 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione
PubChem CID135908700
Molecular FormulaC16H5Cl4N3O3
Molecular Weight429.05 g/mol
Exact Mass426.91
IUPAC Name4,5,6,7-tetrachloro-2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione
SMILESO=C1Nc2ccccc2/C1=N\N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C16H5Cl4N3O3/c17-9-7-8(10(18)12(20)11(9)19)16(26)23(15(7)25)22-13-5-3-1-2-4-6(5)21-14(13)24/h1-4H,(H,21,22,24)
InChIKeyHFVGNPNWJAPQFJ-UHFFFAOYSA-N
XLogP4.25
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.05
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione (CID 135908700) is 4,5,6,7-tetrachloro-2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione is O=C1Nc2ccccc2/C1=N\N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 4,5,6,7-tetrachloro-2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione?
The InChIKey is HFVGNPNWJAPQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H5Cl4N3O3/c17-9-7-8(10(18)12(20)11(9)19)16(26)23(15(7)25)22-13-5-3-1-2-4-6(5)21-14(13)24/h1-4H,(H,21,22,24).
What are the key properties of 4,5,6,7-tetrachloro-2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione has a molecular weight of 429.05 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione is sourced from PubChem (CID 135908700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).