5,6-bis(4-methylanilino)isoindole-1,3-dione

C22H19N3O2 — CID 10360970

IUPAC5,6-bis(4-methylanilino)isoindole-1,3-dione
SMILESCc1ccc(Nc2cc3c(cc2Nc2ccc(C)cc2)C(=O)NC3=O)cc1
InChIInChI=1S/C22H19N3O2/c1-13-3-7-15(8-4-13)23-19-11-17-18(22(27)25-21(17)26)12-20(19)24-16-9-5-14(2)6-10-16/h3-12,23-24H,1-2H3,(H,25,26,27)
InChIKeyKSZXNFIEZNOXCC-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.67
Rot. Bonds4

About 5,6-bis(4-methylanilino)isoindole-1,3-dione

5,6-bis(4-methylanilino)isoindole-1,3-dione (PubChem CID 10360970) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is 5,6-bis(4-methylanilino)isoindole-1,3-dione.

Molecular Properties

Compound Name5,6-bis(4-methylanilino)isoindole-1,3-dione
PubChem CID10360970
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC Name5,6-bis(4-methylanilino)isoindole-1,3-dione
SMILESCc1ccc(Nc2cc3c(cc2Nc2ccc(C)cc2)C(=O)NC3=O)cc1
InChIInChI=1S/C22H19N3O2/c1-13-3-7-15(8-4-13)23-19-11-17-18(22(27)25-21(17)26)12-20(19)24-16-9-5-14(2)6-10-16/h3-12,23-24H,1-2H3,(H,25,26,27)
InChIKeyKSZXNFIEZNOXCC-UHFFFAOYSA-N
XLogP4.67
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(4-methylanilino)isoindole-1,3-dione?
The IUPAC name of 5,6-bis(4-methylanilino)isoindole-1,3-dione (CID 10360970) is 5,6-bis(4-methylanilino)isoindole-1,3-dione.
What is the SMILES notation for 5,6-bis(4-methylanilino)isoindole-1,3-dione?
The canonical SMILES for 5,6-bis(4-methylanilino)isoindole-1,3-dione is Cc1ccc(Nc2cc3c(cc2Nc2ccc(C)cc2)C(=O)NC3=O)cc1.
What is the InChIKey of 5,6-bis(4-methylanilino)isoindole-1,3-dione?
The InChIKey is KSZXNFIEZNOXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2/c1-13-3-7-15(8-4-13)23-19-11-17-18(22(27)25-21(17)26)12-20(19)24-16-9-5-14(2)6-10-16/h3-12,23-24H,1-2H3,(H,25,26,27).
What are the key properties of 5,6-bis(4-methylanilino)isoindole-1,3-dione?
5,6-bis(4-methylanilino)isoindole-1,3-dione has a molecular weight of 357.41 g/mol, XLogP of 4.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(4-methylanilino)isoindole-1,3-dione is sourced from PubChem (CID 10360970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).