1-(4-amino-2-iodophenyl)-3-chloropropan-1-one

C9H9ClINO — CID 118824541

IUPAC1-(4-amino-2-iodophenyl)-3-chloropropan-1-one
SMILESNc1ccc(C(=O)CCCl)c(I)c1
InChIInChI=1S/C9H9ClINO/c10-4-3-9(13)7-2-1-6(12)5-8(7)11/h1-2,5H,3-4,12H2
InChIKeyTXSKBFSMORRGSQ-UHFFFAOYSA-N
MW309.53 g/mol
LogP2.68
Rot. Bonds3

About 1-(4-amino-2-iodophenyl)-3-chloropropan-1-one

1-(4-amino-2-iodophenyl)-3-chloropropan-1-one (PubChem CID 118824541) has the molecular formula C9H9ClINO and a molecular weight of 309.53 g/mol. Its IUPAC name is 1-(4-amino-2-iodophenyl)-3-chloropropan-1-one.

Molecular Properties

Compound Name1-(4-amino-2-iodophenyl)-3-chloropropan-1-one
PubChem CID118824541
Molecular FormulaC9H9ClINO
Molecular Weight309.53 g/mol
Exact Mass308.94
IUPAC Name1-(4-amino-2-iodophenyl)-3-chloropropan-1-one
SMILESNc1ccc(C(=O)CCCl)c(I)c1
InChIInChI=1S/C9H9ClINO/c10-4-3-9(13)7-2-1-6(12)5-8(7)11/h1-2,5H,3-4,12H2
InChIKeyTXSKBFSMORRGSQ-UHFFFAOYSA-N
XLogP2.68
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.53
LogP ≤ 52.68
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-(4-amino-2-iodophenyl)-3-chloropropan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-amino-2-chlorophenyl)-3-chloropropan-1-one
CID 118818913
1-(6-amino-1-benzothiophen-3-yl)-3-chloropropan-1-one
CID 67083384
1-[5-amino-2-(difluoromethoxy)phenyl]-3-chloropropan-1-one
CID 118824570
3-chloro-1-(2-iodo-5-methoxyphenyl)propan-1-one
CID 134638580
1-(5-amino-2-iodophenyl)propan-1-one
CID 118852727
3-chloro-1-[2-iodo-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134638540
methyl 3-amino-4-(3-chloropropanoyl)benzoate
CID 134648540
1-(4-bromo-2-sulfanylphenyl)-3-chloropropan-1-one
CID 118818951
4-bromo-2-(3-chloropropanoyl)benzoic acid
CID 118800072
3-chloro-1-[2-(chloromethyl)-4-methylphenyl]propan-1-one
CID 131499236
1-(4-amino-2-fluorophenyl)-2-chloroethanone;ethane
CID 142097721
4-amino-2-(chloromethyl)benzoic acid
CID 18504952

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-iodophenyl)-3-chloropropan-1-one?
The IUPAC name of 1-(4-amino-2-iodophenyl)-3-chloropropan-1-one (CID 118824541) is 1-(4-amino-2-iodophenyl)-3-chloropropan-1-one.
What is the SMILES notation for 1-(4-amino-2-iodophenyl)-3-chloropropan-1-one?
The canonical SMILES for 1-(4-amino-2-iodophenyl)-3-chloropropan-1-one is Nc1ccc(C(=O)CCCl)c(I)c1.
What is the InChIKey of 1-(4-amino-2-iodophenyl)-3-chloropropan-1-one?
The InChIKey is TXSKBFSMORRGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClINO/c10-4-3-9(13)7-2-1-6(12)5-8(7)11/h1-2,5H,3-4,12H2.
What are the key properties of 1-(4-amino-2-iodophenyl)-3-chloropropan-1-one?
1-(4-amino-2-iodophenyl)-3-chloropropan-1-one has a molecular weight of 309.53 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-iodophenyl)-3-chloropropan-1-one is sourced from PubChem (CID 118824541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).