4,5,6,7-tetrachloro-2,3-dihydroisoindol-1-one

C8H3Cl4NO — CID 14005624

IUPAC4,5,6,7-tetrachloro-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIInChI=1S/C8H3Cl4NO/c9-4-2-1-13-8(14)3(2)5(10)7(12)6(4)11/h1H2,(H,13,14)
InChIKeyULVDMKRXBIKOMK-UHFFFAOYSA-N
MW270.93 g/mol
LogP3.54
Rot. Bonds

About 4,5,6,7-tetrachloro-2,3-dihydroisoindol-1-one

4,5,6,7-tetrachloro-2,3-dihydroisoindol-1-one (PubChem CID 14005624) has the molecular formula C8H3Cl4NO and a molecular weight of 270.93 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2,3-dihydroisoindol-1-one
PubChem CID14005624
Molecular FormulaC8H3Cl4NO
Molecular Weight270.93 g/mol
Exact Mass268.90
IUPAC Name4,5,6,7-tetrachloro-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIInChI=1S/C8H3Cl4NO/c9-4-2-1-13-8(14)3(2)5(10)7(12)6(4)11/h1H2,(H,13,14)
InChIKeyULVDMKRXBIKOMK-UHFFFAOYSA-N
XLogP3.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.93
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2,3-dihydroisoindol-1-one?
The IUPAC name of 4,5,6,7-tetrachloro-2,3-dihydroisoindol-1-one (CID 14005624) is 4,5,6,7-tetrachloro-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 4,5,6,7-tetrachloro-2,3-dihydroisoindol-1-one?
The canonical SMILES for 4,5,6,7-tetrachloro-2,3-dihydroisoindol-1-one is O=C1NCc2c(Cl)c(Cl)c(Cl)c(Cl)c21.
What is the InChIKey of 4,5,6,7-tetrachloro-2,3-dihydroisoindol-1-one?
The InChIKey is ULVDMKRXBIKOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl4NO/c9-4-2-1-13-8(14)3(2)5(10)7(12)6(4)11/h1H2,(H,13,14).
What are the key properties of 4,5,6,7-tetrachloro-2,3-dihydroisoindol-1-one?
4,5,6,7-tetrachloro-2,3-dihydroisoindol-1-one has a molecular weight of 270.93 g/mol, XLogP of 3.54, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 14005624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).