1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-bromo-4-methylphenyl)methanimine

C15H11Br2NO2 — CID 1377883

IUPAC1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-bromo-4-methylphenyl)methanimine
SMILESCc1ccc(/N=C/c2cc3c(cc2Br)OCO3)c(Br)c1
InChIInChI=1S/C15H11Br2NO2/c1-9-2-3-13(12(17)4-9)18-7-10-5-14-15(6-11(10)16)20-8-19-14/h2-7H,8H2,1H3/b18-7+
InChIKeyFACLMNASHGVYRW-CNHKJKLMSA-N
MW397.07 g/mol
LogP5.00
Rot. Bonds2

About 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-bromo-4-methylphenyl)methanimine

1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-bromo-4-methylphenyl)methanimine (PubChem CID 1377883) has the molecular formula C15H11Br2NO2 and a molecular weight of 397.07 g/mol. Its IUPAC name is 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-bromo-4-methylphenyl)methanimine.

Molecular Properties

Compound Name1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-bromo-4-methylphenyl)methanimine
PubChem CID1377883
Molecular FormulaC15H11Br2NO2
Molecular Weight397.07 g/mol
Exact Mass394.92
IUPAC Name1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-bromo-4-methylphenyl)methanimine
SMILESCc1ccc(/N=C/c2cc3c(cc2Br)OCO3)c(Br)c1
InChIInChI=1S/C15H11Br2NO2/c1-9-2-3-13(12(17)4-9)18-7-10-5-14-15(6-11(10)16)20-8-19-14/h2-7H,8H2,1H3/b18-7+
InChIKeyFACLMNASHGVYRW-CNHKJKLMSA-N
XLogP5.00
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.07
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-bromo-4-methylphenyl)methanimine?
The IUPAC name of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-bromo-4-methylphenyl)methanimine (CID 1377883) is 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-bromo-4-methylphenyl)methanimine.
What is the SMILES notation for 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-bromo-4-methylphenyl)methanimine?
The canonical SMILES for 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-bromo-4-methylphenyl)methanimine is Cc1ccc(/N=C/c2cc3c(cc2Br)OCO3)c(Br)c1.
What is the InChIKey of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-bromo-4-methylphenyl)methanimine?
The InChIKey is FACLMNASHGVYRW-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H11Br2NO2/c1-9-2-3-13(12(17)4-9)18-7-10-5-14-15(6-11(10)16)20-8-19-14/h2-7H,8H2,1H3/b18-7+.
What are the key properties of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-bromo-4-methylphenyl)methanimine?
1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-bromo-4-methylphenyl)methanimine has a molecular weight of 397.07 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-bromo-4-methylphenyl)methanimine is sourced from PubChem (CID 1377883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).