5-(2-amino-4-iodoanilino)-2-methylisoindole-1,3-dione

C15H12IN3O2 — CID 66066254

IUPAC5-(2-amino-4-iodoanilino)-2-methylisoindole-1,3-dione
SMILESCN1C(=O)c2ccc(Nc3ccc(I)cc3N)cc2C1=O
InChIInChI=1S/C15H12IN3O2/c1-19-14(20)10-4-3-9(7-11(10)15(19)21)18-13-5-2-8(16)6-12(13)17/h2-7,18H,17H2,1H3
InChIKeyCQKGFHIWIPHNMO-UHFFFAOYSA-N
MW393.18 g/mol
LogP2.84
Rot. Bonds2

About 5-(2-amino-4-iodoanilino)-2-methylisoindole-1,3-dione

5-(2-amino-4-iodoanilino)-2-methylisoindole-1,3-dione (PubChem CID 66066254) has the molecular formula C15H12IN3O2 and a molecular weight of 393.18 g/mol. Its IUPAC name is 5-(2-amino-4-iodoanilino)-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-(2-amino-4-iodoanilino)-2-methylisoindole-1,3-dione
PubChem CID66066254
Molecular FormulaC15H12IN3O2
Molecular Weight393.18 g/mol
Exact Mass393.00
IUPAC Name5-(2-amino-4-iodoanilino)-2-methylisoindole-1,3-dione
SMILESCN1C(=O)c2ccc(Nc3ccc(I)cc3N)cc2C1=O
InChIInChI=1S/C15H12IN3O2/c1-19-14(20)10-4-3-9(7-11(10)15(19)21)18-13-5-2-8(16)6-12(13)17/h2-7,18H,17H2,1H3
InChIKeyCQKGFHIWIPHNMO-UHFFFAOYSA-N
XLogP2.84
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.18
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-4-iodoanilino)-2-methylisoindole-1,3-dione?
The IUPAC name of 5-(2-amino-4-iodoanilino)-2-methylisoindole-1,3-dione (CID 66066254) is 5-(2-amino-4-iodoanilino)-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-(2-amino-4-iodoanilino)-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-(2-amino-4-iodoanilino)-2-methylisoindole-1,3-dione is CN1C(=O)c2ccc(Nc3ccc(I)cc3N)cc2C1=O.
What is the InChIKey of 5-(2-amino-4-iodoanilino)-2-methylisoindole-1,3-dione?
The InChIKey is CQKGFHIWIPHNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12IN3O2/c1-19-14(20)10-4-3-9(7-11(10)15(19)21)18-13-5-2-8(16)6-12(13)17/h2-7,18H,17H2,1H3.
What are the key properties of 5-(2-amino-4-iodoanilino)-2-methylisoindole-1,3-dione?
5-(2-amino-4-iodoanilino)-2-methylisoindole-1,3-dione has a molecular weight of 393.18 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-4-iodoanilino)-2-methylisoindole-1,3-dione is sourced from PubChem (CID 66066254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).