3-(2,5-dichloroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one

C21H16Cl2N2O — CID 20855263

IUPAC3-(2,5-dichloroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one
SMILESCc1ccccc1N1C(=O)c2ccccc2C1Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C21H16Cl2N2O/c1-13-6-2-5-9-19(13)25-20(15-7-3-4-8-16(15)21(25)26)24-18-12-14(22)10-11-17(18)23/h2-12,20,24H,1H3
InChIKeyKGPZUSPMVZZDJE-UHFFFAOYSA-N
MW383.28 g/mol
LogP6.07
Rot. Bonds3

About 3-(2,5-dichloroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one

3-(2,5-dichloroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one (PubChem CID 20855263) has the molecular formula C21H16Cl2N2O and a molecular weight of 383.28 g/mol. Its IUPAC name is 3-(2,5-dichloroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(2,5-dichloroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one
PubChem CID20855263
Molecular FormulaC21H16Cl2N2O
Molecular Weight383.28 g/mol
Exact Mass382.06
IUPAC Name3-(2,5-dichloroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one
SMILESCc1ccccc1N1C(=O)c2ccccc2C1Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C21H16Cl2N2O/c1-13-6-2-5-9-19(13)25-20(15-7-3-4-8-16(15)21(25)26)24-18-12-14(22)10-11-17(18)23/h2-12,20,24H,1H3
InChIKeyKGPZUSPMVZZDJE-UHFFFAOYSA-N
XLogP6.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.28
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichloroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one?
The IUPAC name of 3-(2,5-dichloroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one (CID 20855263) is 3-(2,5-dichloroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-(2,5-dichloroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one?
The canonical SMILES for 3-(2,5-dichloroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one is Cc1ccccc1N1C(=O)c2ccccc2C1Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 3-(2,5-dichloroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one?
The InChIKey is KGPZUSPMVZZDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O/c1-13-6-2-5-9-19(13)25-20(15-7-3-4-8-16(15)21(25)26)24-18-12-14(22)10-11-17(18)23/h2-12,20,24H,1H3.
What are the key properties of 3-(2,5-dichloroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one?
3-(2,5-dichloroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one has a molecular weight of 383.28 g/mol, XLogP of 6.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichloroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 20855263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).