bis(5-chloro-2,3-dihydroisoindol-1-one);1,3-xylene

C24H22Cl2N2O2 — CID 67160058

IUPACbis(5-chloro-2,3-dihydroisoindol-1-one);1,3-xylene
SMILESCc1cccc(C)c1.O=C1NCc2cc(Cl)ccc21.O=C1NCc2cc(Cl)ccc21
InChIInChI=1S/2C8H6ClNO.C8H10/c2*9-6-1-2-7-5(3-6)4-10-8(7)11;1-7-4-3-5-8(2)6-7/h2*1-3H,4H2,(H,10,11);3-6H,1-2H3
InChIKeyAFFWCZGGYHBNQG-UHFFFAOYSA-N
MW441.36 g/mol
LogP5.47
Rot. Bonds

About bis(5-chloro-2,3-dihydroisoindol-1-one);1,3-xylene

bis(5-chloro-2,3-dihydroisoindol-1-one);1,3-xylene (PubChem CID 67160058) has the molecular formula C24H22Cl2N2O2 and a molecular weight of 441.36 g/mol. Its IUPAC name is bis(5-chloro-2,3-dihydroisoindol-1-one);1,3-xylene.

Molecular Properties

Compound Namebis(5-chloro-2,3-dihydroisoindol-1-one);1,3-xylene
PubChem CID67160058
Molecular FormulaC24H22Cl2N2O2
Molecular Weight441.36 g/mol
Exact Mass440.11
IUPAC Namebis(5-chloro-2,3-dihydroisoindol-1-one);1,3-xylene
SMILESCc1cccc(C)c1.O=C1NCc2cc(Cl)ccc21.O=C1NCc2cc(Cl)ccc21
InChIInChI=1S/2C8H6ClNO.C8H10/c2*9-6-1-2-7-5(3-6)4-10-8(7)11;1-7-4-3-5-8(2)6-7/h2*1-3H,4H2,(H,10,11);3-6H,1-2H3
InChIKeyAFFWCZGGYHBNQG-UHFFFAOYSA-N
XLogP5.47
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.36
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of bis(5-chloro-2,3-dihydroisoindol-1-one);1,3-xylene?
The IUPAC name of bis(5-chloro-2,3-dihydroisoindol-1-one);1,3-xylene (CID 67160058) is bis(5-chloro-2,3-dihydroisoindol-1-one);1,3-xylene.
What is the SMILES notation for bis(5-chloro-2,3-dihydroisoindol-1-one);1,3-xylene?
The canonical SMILES for bis(5-chloro-2,3-dihydroisoindol-1-one);1,3-xylene is Cc1cccc(C)c1.O=C1NCc2cc(Cl)ccc21.O=C1NCc2cc(Cl)ccc21.
What is the InChIKey of bis(5-chloro-2,3-dihydroisoindol-1-one);1,3-xylene?
The InChIKey is AFFWCZGGYHBNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H6ClNO.C8H10/c2*9-6-1-2-7-5(3-6)4-10-8(7)11;1-7-4-3-5-8(2)6-7/h2*1-3H,4H2,(H,10,11);3-6H,1-2H3.
What are the key properties of bis(5-chloro-2,3-dihydroisoindol-1-one);1,3-xylene?
bis(5-chloro-2,3-dihydroisoindol-1-one);1,3-xylene has a molecular weight of 441.36 g/mol, XLogP of 5.47, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-chloro-2,3-dihydroisoindol-1-one);1,3-xylene is sourced from PubChem (CID 67160058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).