5-bromo-7-iodo-6-methyl-1,3-benzodioxol-4-amine;5-bromo-6-methyl-1,3-benzodioxol-4-amine;methane

C17H19Br2IN2O4 — CID 160837822

IUPAC5-bromo-7-iodo-6-methyl-1,3-benzodioxol-4-amine;5-bromo-6-methyl-1,3-benzodioxol-4-amine;methane
SMILESC.Cc1c(Br)c(N)c2c(c1I)OCO2.Cc1cc2c(c(N)c1Br)OCO2
InChIInChI=1S/C8H7BrINO2.C8H8BrNO2.CH4/c1-3-4(9)6(11)8-7(5(3)10)12-2-13-8;1-4-2-5-8(12-3-11-5)7(10)6(4)9;/h2,11H2,1H3;2H,3,10H2,1H3;1H4
InChIKeySHQFJYCPNPJRMC-UHFFFAOYSA-N
MW602.06 g/mol
LogP5.38
Rot. Bonds

About 5-bromo-7-iodo-6-methyl-1,3-benzodioxol-4-amine;5-bromo-6-methyl-1,3-benzodioxol-4-amine;methane

5-bromo-7-iodo-6-methyl-1,3-benzodioxol-4-amine;5-bromo-6-methyl-1,3-benzodioxol-4-amine;methane (PubChem CID 160837822) has the molecular formula C17H19Br2IN2O4 and a molecular weight of 602.06 g/mol. Its IUPAC name is 5-bromo-7-iodo-6-methyl-1,3-benzodioxol-4-amine;5-bromo-6-methyl-1,3-benzodioxol-4-amine;methane.

Molecular Properties

Compound Name5-bromo-7-iodo-6-methyl-1,3-benzodioxol-4-amine;5-bromo-6-methyl-1,3-benzodioxol-4-amine;methane
PubChem CID160837822
Molecular FormulaC17H19Br2IN2O4
Molecular Weight602.06 g/mol
Exact Mass599.88
IUPAC Name5-bromo-7-iodo-6-methyl-1,3-benzodioxol-4-amine;5-bromo-6-methyl-1,3-benzodioxol-4-amine;methane
SMILESC.Cc1c(Br)c(N)c2c(c1I)OCO2.Cc1cc2c(c(N)c1Br)OCO2
InChIInChI=1S/C8H7BrINO2.C8H8BrNO2.CH4/c1-3-4(9)6(11)8-7(5(3)10)12-2-13-8;1-4-2-5-8(12-3-11-5)7(10)6(4)9;/h2,11H2,1H3;2H,3,10H2,1H3;1H4
InChIKeySHQFJYCPNPJRMC-UHFFFAOYSA-N
XLogP5.38
TPSA88.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.06
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-bromo-7-iodo-6-methyl-1,3-benzodioxol-4-amine;5-bromo-6-methyl-1,3-benzodioxol-4-amine;methane 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 5-bromo-7-iodo-6-methyl-1,3-benzodioxol-4-amine;5-bromo-6-methyl-1,3-benzodioxol-4-amine;methane?
The IUPAC name of 5-bromo-7-iodo-6-methyl-1,3-benzodioxol-4-amine;5-bromo-6-methyl-1,3-benzodioxol-4-amine;methane (CID 160837822) is 5-bromo-7-iodo-6-methyl-1,3-benzodioxol-4-amine;5-bromo-6-methyl-1,3-benzodioxol-4-amine;methane.
What is the SMILES notation for 5-bromo-7-iodo-6-methyl-1,3-benzodioxol-4-amine;5-bromo-6-methyl-1,3-benzodioxol-4-amine;methane?
The canonical SMILES for 5-bromo-7-iodo-6-methyl-1,3-benzodioxol-4-amine;5-bromo-6-methyl-1,3-benzodioxol-4-amine;methane is C.Cc1c(Br)c(N)c2c(c1I)OCO2.Cc1cc2c(c(N)c1Br)OCO2.
What is the InChIKey of 5-bromo-7-iodo-6-methyl-1,3-benzodioxol-4-amine;5-bromo-6-methyl-1,3-benzodioxol-4-amine;methane?
The InChIKey is SHQFJYCPNPJRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrINO2.C8H8BrNO2.CH4/c1-3-4(9)6(11)8-7(5(3)10)12-2-13-8;1-4-2-5-8(12-3-11-5)7(10)6(4)9;/h2,11H2,1H3;2H,3,10H2,1H3;1H4.
What are the key properties of 5-bromo-7-iodo-6-methyl-1,3-benzodioxol-4-amine;5-bromo-6-methyl-1,3-benzodioxol-4-amine;methane?
5-bromo-7-iodo-6-methyl-1,3-benzodioxol-4-amine;5-bromo-6-methyl-1,3-benzodioxol-4-amine;methane has a molecular weight of 602.06 g/mol, XLogP of 5.38, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-iodo-6-methyl-1,3-benzodioxol-4-amine;5-bromo-6-methyl-1,3-benzodioxol-4-amine;methane is sourced from PubChem (CID 160837822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).