7-iodo-N-methyl-3a,4-dihydro-1,3-benzodioxol-4-amine

C8H10INO2 — CID 135219069

IUPAC7-iodo-N-methyl-3a,4-dihydro-1,3-benzodioxol-4-amine
SMILESCNC1C=CC(I)=C2OCOC21
InChIInChI=1S/C8H10INO2/c1-10-6-3-2-5(9)7-8(6)12-4-11-7/h2-3,6,8,10H,4H2,1H3
InChIKeyUJJZQDDVFLOPJU-UHFFFAOYSA-N
MW279.08 g/mol
LogP1.16
Rot. Bonds1

About 7-iodo-N-methyl-3a,4-dihydro-1,3-benzodioxol-4-amine

7-iodo-N-methyl-3a,4-dihydro-1,3-benzodioxol-4-amine (PubChem CID 135219069) has the molecular formula C8H10INO2 and a molecular weight of 279.08 g/mol. Its IUPAC name is 7-iodo-N-methyl-3a,4-dihydro-1,3-benzodioxol-4-amine.

Molecular Properties

Compound Name7-iodo-N-methyl-3a,4-dihydro-1,3-benzodioxol-4-amine
PubChem CID135219069
Molecular FormulaC8H10INO2
Molecular Weight279.08 g/mol
Exact Mass278.98
IUPAC Name7-iodo-N-methyl-3a,4-dihydro-1,3-benzodioxol-4-amine
SMILESCNC1C=CC(I)=C2OCOC21
InChIInChI=1S/C8H10INO2/c1-10-6-3-2-5(9)7-8(6)12-4-11-7/h2-3,6,8,10H,4H2,1H3
InChIKeyUJJZQDDVFLOPJU-UHFFFAOYSA-N
XLogP1.16
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.08
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-iodo-N-methyl-3a,4-dihydro-1,3-benzodioxol-4-amine 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 7-iodo-N-methyl-3a,4-dihydro-1,3-benzodioxol-4-amine?
The IUPAC name of 7-iodo-N-methyl-3a,4-dihydro-1,3-benzodioxol-4-amine (CID 135219069) is 7-iodo-N-methyl-3a,4-dihydro-1,3-benzodioxol-4-amine.
What is the SMILES notation for 7-iodo-N-methyl-3a,4-dihydro-1,3-benzodioxol-4-amine?
The canonical SMILES for 7-iodo-N-methyl-3a,4-dihydro-1,3-benzodioxol-4-amine is CNC1C=CC(I)=C2OCOC21.
What is the InChIKey of 7-iodo-N-methyl-3a,4-dihydro-1,3-benzodioxol-4-amine?
The InChIKey is UJJZQDDVFLOPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10INO2/c1-10-6-3-2-5(9)7-8(6)12-4-11-7/h2-3,6,8,10H,4H2,1H3.
What are the key properties of 7-iodo-N-methyl-3a,4-dihydro-1,3-benzodioxol-4-amine?
7-iodo-N-methyl-3a,4-dihydro-1,3-benzodioxol-4-amine has a molecular weight of 279.08 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-N-methyl-3a,4-dihydro-1,3-benzodioxol-4-amine is sourced from PubChem (CID 135219069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).