1-(2-amino-5-iodophenyl)-2-(1,3-dihydroisoindol-2-yl)ethane-1,2-dione

C16H13IN2O2 — CID 141332018

IUPAC1-(2-amino-5-iodophenyl)-2-(1,3-dihydroisoindol-2-yl)ethane-1,2-dione
SMILESNc1ccc(I)cc1C(=O)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C16H13IN2O2/c17-12-5-6-14(18)13(7-12)15(20)16(21)19-8-10-3-1-2-4-11(10)9-19/h1-7H,8-9,18H2
InChIKeyQAFGZKLHTXVCIQ-UHFFFAOYSA-N
MW392.20 g/mol
LogP2.60
Rot. Bonds2

About 1-(2-amino-5-iodophenyl)-2-(1,3-dihydroisoindol-2-yl)ethane-1,2-dione

1-(2-amino-5-iodophenyl)-2-(1,3-dihydroisoindol-2-yl)ethane-1,2-dione (PubChem CID 141332018) has the molecular formula C16H13IN2O2 and a molecular weight of 392.20 g/mol. Its IUPAC name is 1-(2-amino-5-iodophenyl)-2-(1,3-dihydroisoindol-2-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(2-amino-5-iodophenyl)-2-(1,3-dihydroisoindol-2-yl)ethane-1,2-dione
PubChem CID141332018
Molecular FormulaC16H13IN2O2
Molecular Weight392.20 g/mol
Exact Mass392.00
IUPAC Name1-(2-amino-5-iodophenyl)-2-(1,3-dihydroisoindol-2-yl)ethane-1,2-dione
SMILESNc1ccc(I)cc1C(=O)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C16H13IN2O2/c17-12-5-6-14(18)13(7-12)15(20)16(21)19-8-10-3-1-2-4-11(10)9-19/h1-7H,8-9,18H2
InChIKeyQAFGZKLHTXVCIQ-UHFFFAOYSA-N
XLogP2.60
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.20
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-iodophenyl)-2-(1,3-dihydroisoindol-2-yl)ethane-1,2-dione?
The IUPAC name of 1-(2-amino-5-iodophenyl)-2-(1,3-dihydroisoindol-2-yl)ethane-1,2-dione (CID 141332018) is 1-(2-amino-5-iodophenyl)-2-(1,3-dihydroisoindol-2-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(2-amino-5-iodophenyl)-2-(1,3-dihydroisoindol-2-yl)ethane-1,2-dione?
The canonical SMILES for 1-(2-amino-5-iodophenyl)-2-(1,3-dihydroisoindol-2-yl)ethane-1,2-dione is Nc1ccc(I)cc1C(=O)C(=O)N1Cc2ccccc2C1.
What is the InChIKey of 1-(2-amino-5-iodophenyl)-2-(1,3-dihydroisoindol-2-yl)ethane-1,2-dione?
The InChIKey is QAFGZKLHTXVCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IN2O2/c17-12-5-6-14(18)13(7-12)15(20)16(21)19-8-10-3-1-2-4-11(10)9-19/h1-7H,8-9,18H2.
What are the key properties of 1-(2-amino-5-iodophenyl)-2-(1,3-dihydroisoindol-2-yl)ethane-1,2-dione?
1-(2-amino-5-iodophenyl)-2-(1,3-dihydroisoindol-2-yl)ethane-1,2-dione has a molecular weight of 392.20 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-iodophenyl)-2-(1,3-dihydroisoindol-2-yl)ethane-1,2-dione is sourced from PubChem (CID 141332018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).