(3-iodo-2-methylnaphthalen-1-yl) acetate

C13H11IO2 — CID 118556797

IUPAC(3-iodo-2-methylnaphthalen-1-yl) acetate
SMILESCC(=O)Oc1c(C)c(I)cc2ccccc12
InChIInChI=1S/C13H11IO2/c1-8-12(14)7-10-5-3-4-6-11(10)13(8)16-9(2)15/h3-7H,1-2H3
InChIKeyCGOFCWPJMLGXNM-UHFFFAOYSA-N
MW326.13 g/mol
LogP3.68
Rot. Bonds1

About (3-iodo-2-methylnaphthalen-1-yl) acetate

(3-iodo-2-methylnaphthalen-1-yl) acetate (PubChem CID 118556797) has the molecular formula C13H11IO2 and a molecular weight of 326.13 g/mol. Its IUPAC name is (3-iodo-2-methylnaphthalen-1-yl) acetate.

Molecular Properties

Compound Name(3-iodo-2-methylnaphthalen-1-yl) acetate
PubChem CID118556797
Molecular FormulaC13H11IO2
Molecular Weight326.13 g/mol
Exact Mass325.98
IUPAC Name(3-iodo-2-methylnaphthalen-1-yl) acetate
SMILESCC(=O)Oc1c(C)c(I)cc2ccccc12
InChIInChI=1S/C13H11IO2/c1-8-12(14)7-10-5-3-4-6-11(10)13(8)16-9(2)15/h3-7H,1-2H3
InChIKeyCGOFCWPJMLGXNM-UHFFFAOYSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.13
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3-iodo-2-methylnaphthalen-1-yl) acetate 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 (3-iodo-2-methylnaphthalen-1-yl) acetate?
The IUPAC name of (3-iodo-2-methylnaphthalen-1-yl) acetate (CID 118556797) is (3-iodo-2-methylnaphthalen-1-yl) acetate.
What is the SMILES notation for (3-iodo-2-methylnaphthalen-1-yl) acetate?
The canonical SMILES for (3-iodo-2-methylnaphthalen-1-yl) acetate is CC(=O)Oc1c(C)c(I)cc2ccccc12.
What is the InChIKey of (3-iodo-2-methylnaphthalen-1-yl) acetate?
The InChIKey is CGOFCWPJMLGXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IO2/c1-8-12(14)7-10-5-3-4-6-11(10)13(8)16-9(2)15/h3-7H,1-2H3.
What are the key properties of (3-iodo-2-methylnaphthalen-1-yl) acetate?
(3-iodo-2-methylnaphthalen-1-yl) acetate has a molecular weight of 326.13 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodo-2-methylnaphthalen-1-yl) acetate is sourced from PubChem (CID 118556797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).