(3-acetamido-6-iodo-2,4-dimethylphenyl)methyl acetate

C13H16INO3 — CID 59731922

IUPAC(3-acetamido-6-iodo-2,4-dimethylphenyl)methyl acetate
SMILESCC(=O)Nc1c(C)cc(I)c(COC(C)=O)c1C
InChIInChI=1S/C13H16INO3/c1-7-5-12(14)11(6-18-10(4)17)8(2)13(7)15-9(3)16/h5H,6H2,1-4H3,(H,15,16)
InChIKeySJSJKHNBAZEEDK-UHFFFAOYSA-N
MW361.18 g/mol
LogP2.93
Rot. Bonds3

About (3-acetamido-6-iodo-2,4-dimethylphenyl)methyl acetate

(3-acetamido-6-iodo-2,4-dimethylphenyl)methyl acetate (PubChem CID 59731922) has the molecular formula C13H16INO3 and a molecular weight of 361.18 g/mol. Its IUPAC name is (3-acetamido-6-iodo-2,4-dimethylphenyl)methyl acetate.

Molecular Properties

Compound Name(3-acetamido-6-iodo-2,4-dimethylphenyl)methyl acetate
PubChem CID59731922
Molecular FormulaC13H16INO3
Molecular Weight361.18 g/mol
Exact Mass361.02
IUPAC Name(3-acetamido-6-iodo-2,4-dimethylphenyl)methyl acetate
SMILESCC(=O)Nc1c(C)cc(I)c(COC(C)=O)c1C
InChIInChI=1S/C13H16INO3/c1-7-5-12(14)11(6-18-10(4)17)8(2)13(7)15-9(3)16/h5H,6H2,1-4H3,(H,15,16)
InChIKeySJSJKHNBAZEEDK-UHFFFAOYSA-N
XLogP2.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-acetamido-6-iodo-2,4-dimethylphenyl)methyl acetate?
The IUPAC name of (3-acetamido-6-iodo-2,4-dimethylphenyl)methyl acetate (CID 59731922) is (3-acetamido-6-iodo-2,4-dimethylphenyl)methyl acetate.
What is the SMILES notation for (3-acetamido-6-iodo-2,4-dimethylphenyl)methyl acetate?
The canonical SMILES for (3-acetamido-6-iodo-2,4-dimethylphenyl)methyl acetate is CC(=O)Nc1c(C)cc(I)c(COC(C)=O)c1C.
What is the InChIKey of (3-acetamido-6-iodo-2,4-dimethylphenyl)methyl acetate?
The InChIKey is SJSJKHNBAZEEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO3/c1-7-5-12(14)11(6-18-10(4)17)8(2)13(7)15-9(3)16/h5H,6H2,1-4H3,(H,15,16).
What are the key properties of (3-acetamido-6-iodo-2,4-dimethylphenyl)methyl acetate?
(3-acetamido-6-iodo-2,4-dimethylphenyl)methyl acetate has a molecular weight of 361.18 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamido-6-iodo-2,4-dimethylphenyl)methyl acetate is sourced from PubChem (CID 59731922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).