1-(3-amino-5-iodophenyl)-1-bromopropan-2-one

C9H9BrINO — CID 118849200

IUPAC1-(3-amino-5-iodophenyl)-1-bromopropan-2-one
SMILESCC(=O)C(Br)c1cc(N)cc(I)c1
InChIInChI=1S/C9H9BrINO/c1-5(13)9(10)6-2-7(11)4-8(12)3-6/h2-4,9H,12H2,1H3
InChIKeyMJODMHHBERKQOA-UHFFFAOYSA-N
MW353.99 g/mol
LogP2.90
Rot. Bonds2

About 1-(3-amino-5-iodophenyl)-1-bromopropan-2-one

1-(3-amino-5-iodophenyl)-1-bromopropan-2-one (PubChem CID 118849200) has the molecular formula C9H9BrINO and a molecular weight of 353.99 g/mol. Its IUPAC name is 1-(3-amino-5-iodophenyl)-1-bromopropan-2-one.

Molecular Properties

Compound Name1-(3-amino-5-iodophenyl)-1-bromopropan-2-one
PubChem CID118849200
Molecular FormulaC9H9BrINO
Molecular Weight353.99 g/mol
Exact Mass352.89
IUPAC Name1-(3-amino-5-iodophenyl)-1-bromopropan-2-one
SMILESCC(=O)C(Br)c1cc(N)cc(I)c1
InChIInChI=1S/C9H9BrINO/c1-5(13)9(10)6-2-7(11)4-8(12)3-6/h2-4,9H,12H2,1H3
InChIKeyMJODMHHBERKQOA-UHFFFAOYSA-N
XLogP2.90
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.99
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-amino-5-iodophenyl)-1-bromopropan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-iodophenyl)-1-bromopropan-2-one?
The IUPAC name of 1-(3-amino-5-iodophenyl)-1-bromopropan-2-one (CID 118849200) is 1-(3-amino-5-iodophenyl)-1-bromopropan-2-one.
What is the SMILES notation for 1-(3-amino-5-iodophenyl)-1-bromopropan-2-one?
The canonical SMILES for 1-(3-amino-5-iodophenyl)-1-bromopropan-2-one is CC(=O)C(Br)c1cc(N)cc(I)c1.
What is the InChIKey of 1-(3-amino-5-iodophenyl)-1-bromopropan-2-one?
The InChIKey is MJODMHHBERKQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrINO/c1-5(13)9(10)6-2-7(11)4-8(12)3-6/h2-4,9H,12H2,1H3.
What are the key properties of 1-(3-amino-5-iodophenyl)-1-bromopropan-2-one?
1-(3-amino-5-iodophenyl)-1-bromopropan-2-one has a molecular weight of 353.99 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-iodophenyl)-1-bromopropan-2-one is sourced from PubChem (CID 118849200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).