5-[5-(iodomethyl)oxolan-2-yl]-1,3-benzodioxole

C12H13IO3 — CID 102379940

IUPAC5-[5-(iodomethyl)oxolan-2-yl]-1,3-benzodioxole
SMILESICC1CCC(c2ccc3c(c2)OCO3)O1
InChIInChI=1S/C12H13IO3/c13-6-9-2-4-10(16-9)8-1-3-11-12(5-8)15-7-14-11/h1,3,5,9-10H,2,4,6-7H2
InChIKeyGTQXZMPWJSKQCB-UHFFFAOYSA-N
MW332.14 g/mol
LogP3.07
Rot. Bonds2

About 5-[5-(iodomethyl)oxolan-2-yl]-1,3-benzodioxole

5-[5-(iodomethyl)oxolan-2-yl]-1,3-benzodioxole (PubChem CID 102379940) has the molecular formula C12H13IO3 and a molecular weight of 332.14 g/mol. Its IUPAC name is 5-[5-(iodomethyl)oxolan-2-yl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[5-(iodomethyl)oxolan-2-yl]-1,3-benzodioxole
PubChem CID102379940
Molecular FormulaC12H13IO3
Molecular Weight332.14 g/mol
Exact Mass331.99
IUPAC Name5-[5-(iodomethyl)oxolan-2-yl]-1,3-benzodioxole
SMILESICC1CCC(c2ccc3c(c2)OCO3)O1
InChIInChI=1S/C12H13IO3/c13-6-9-2-4-10(16-9)8-1-3-11-12(5-8)15-7-14-11/h1,3,5,9-10H,2,4,6-7H2
InChIKeyGTQXZMPWJSKQCB-UHFFFAOYSA-N
XLogP3.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[5-(iodomethyl)oxolan-2-yl]-1,3-benzodioxole 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

5-(oxolan-2-yl)-1,3-benzodioxole
CID 10035471
3-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,4-benzodioxine
CID 57131096
(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine;hydrochloride
CID 66519216
(3S,4R,5R)-4-(1,3-benzodioxol-5-yl)-3-ethenyl-5-(iodomethyl)oxolan-2-one
CID 100983307
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
N-[[5-(1,3-benzodioxol-5-yloxymethyl)oxolan-2-yl]methyl]propan-1-amine
CID 62449795
5-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxole
CID 50930797
[2-(1,3-benzodioxol-5-yl)cyclopropyl]methanamine
CID 62709080
5-[(3R,6R)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
CID 101066122
3-(1,3-benzodioxol-5-yl)piperidine
CID 66727486
3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid
CID 10976678
(1R,5S)-1,5-bis(1,3-benzodioxol-5-yl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
CID 39320078

Frequently Asked Questions

What is the IUPAC name of 5-[5-(iodomethyl)oxolan-2-yl]-1,3-benzodioxole?
The IUPAC name of 5-[5-(iodomethyl)oxolan-2-yl]-1,3-benzodioxole (CID 102379940) is 5-[5-(iodomethyl)oxolan-2-yl]-1,3-benzodioxole.
What is the SMILES notation for 5-[5-(iodomethyl)oxolan-2-yl]-1,3-benzodioxole?
The canonical SMILES for 5-[5-(iodomethyl)oxolan-2-yl]-1,3-benzodioxole is ICC1CCC(c2ccc3c(c2)OCO3)O1.
What is the InChIKey of 5-[5-(iodomethyl)oxolan-2-yl]-1,3-benzodioxole?
The InChIKey is GTQXZMPWJSKQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO3/c13-6-9-2-4-10(16-9)8-1-3-11-12(5-8)15-7-14-11/h1,3,5,9-10H,2,4,6-7H2.
What are the key properties of 5-[5-(iodomethyl)oxolan-2-yl]-1,3-benzodioxole?
5-[5-(iodomethyl)oxolan-2-yl]-1,3-benzodioxole has a molecular weight of 332.14 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(iodomethyl)oxolan-2-yl]-1,3-benzodioxole is sourced from PubChem (CID 102379940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).