4,5,6,7-tetrachloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]isoindole-1,3-dione

C12H5Cl4N3O3 — CID 78817742

IUPAC4,5,6,7-tetrachloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]isoindole-1,3-dione
SMILESCc1nnc(CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)o1
InChIInChI=1S/C12H5Cl4N3O3/c1-3-17-18-4(22-3)2-19-11(20)5-6(12(19)21)8(14)10(16)9(15)7(5)13/h2H2,1H3
InChIKeyHQGWPVOSVABRNS-UHFFFAOYSA-N
MW381.00 g/mol
LogP3.79
Rot. Bonds2

About 4,5,6,7-tetrachloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]isoindole-1,3-dione

4,5,6,7-tetrachloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]isoindole-1,3-dione (PubChem CID 78817742) has the molecular formula C12H5Cl4N3O3 and a molecular weight of 381.00 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]isoindole-1,3-dione
PubChem CID78817742
Molecular FormulaC12H5Cl4N3O3
Molecular Weight381.00 g/mol
Exact Mass378.91
IUPAC Name4,5,6,7-tetrachloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]isoindole-1,3-dione
SMILESCc1nnc(CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)o1
InChIInChI=1S/C12H5Cl4N3O3/c1-3-17-18-4(22-3)2-19-11(20)5-6(12(19)21)8(14)10(16)9(15)7(5)13/h2H2,1H3
InChIKeyHQGWPVOSVABRNS-UHFFFAOYSA-N
XLogP3.79
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.00
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]isoindole-1,3-dione (CID 78817742) is 4,5,6,7-tetrachloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]isoindole-1,3-dione is Cc1nnc(CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)o1.
What is the InChIKey of 4,5,6,7-tetrachloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]isoindole-1,3-dione?
The InChIKey is HQGWPVOSVABRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl4N3O3/c1-3-17-18-4(22-3)2-19-11(20)5-6(12(19)21)8(14)10(16)9(15)7(5)13/h2H2,1H3.
What are the key properties of 4,5,6,7-tetrachloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]isoindole-1,3-dione has a molecular weight of 381.00 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 78817742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).