4-amino-2-iodo-3H-isoindol-1-one

C8H7IN2O — CID 134313534

IUPAC4-amino-2-iodo-3H-isoindol-1-one
SMILESNc1cccc2c1CN(I)C2=O
InChIInChI=1S/C8H7IN2O/c9-11-4-6-5(8(11)12)2-1-3-7(6)10/h1-3H,4,10H2
InChIKeySEODGOJBKNXCPH-UHFFFAOYSA-N
MW274.06 g/mol
LogP1.57
Rot. Bonds

About 4-amino-2-iodo-3H-isoindol-1-one

4-amino-2-iodo-3H-isoindol-1-one (PubChem CID 134313534) has the molecular formula C8H7IN2O and a molecular weight of 274.06 g/mol. Its IUPAC name is 4-amino-2-iodo-3H-isoindol-1-one.

Molecular Properties

Compound Name4-amino-2-iodo-3H-isoindol-1-one
PubChem CID134313534
Molecular FormulaC8H7IN2O
Molecular Weight274.06 g/mol
Exact Mass273.96
IUPAC Name4-amino-2-iodo-3H-isoindol-1-one
SMILESNc1cccc2c1CN(I)C2=O
InChIInChI=1S/C8H7IN2O/c9-11-4-6-5(8(11)12)2-1-3-7(6)10/h1-3H,4,10H2
InChIKeySEODGOJBKNXCPH-UHFFFAOYSA-N
XLogP1.57
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.06
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-iodo-3H-isoindol-1-one?
The IUPAC name of 4-amino-2-iodo-3H-isoindol-1-one (CID 134313534) is 4-amino-2-iodo-3H-isoindol-1-one.
What is the SMILES notation for 4-amino-2-iodo-3H-isoindol-1-one?
The canonical SMILES for 4-amino-2-iodo-3H-isoindol-1-one is Nc1cccc2c1CN(I)C2=O.
What is the InChIKey of 4-amino-2-iodo-3H-isoindol-1-one?
The InChIKey is SEODGOJBKNXCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IN2O/c9-11-4-6-5(8(11)12)2-1-3-7(6)10/h1-3H,4,10H2.
What are the key properties of 4-amino-2-iodo-3H-isoindol-1-one?
4-amino-2-iodo-3H-isoindol-1-one has a molecular weight of 274.06 g/mol, XLogP of 1.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-iodo-3H-isoindol-1-one is sourced from PubChem (CID 134313534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).