1-(6-bromo-1,3-benzodioxol-5-yl)-N-tert-butylmethanimine

C12H14BrNO2 — CID 11822155

IUPAC1-(6-bromo-1,3-benzodioxol-5-yl)-N-tert-butylmethanimine
SMILESCC(C)(C)/N=C/c1cc2c(cc1Br)OCO2
InChIInChI=1S/C12H14BrNO2/c1-12(2,3)14-6-8-4-10-11(5-9(8)13)16-7-15-10/h4-6H,7H2,1-3H3/b14-6+
InChIKeyVLIAAIZCNVQVCV-MKMNVTDBSA-N
MW284.15 g/mol
LogP3.40
Rot. Bonds1

About 1-(6-bromo-1,3-benzodioxol-5-yl)-N-tert-butylmethanimine

1-(6-bromo-1,3-benzodioxol-5-yl)-N-tert-butylmethanimine (PubChem CID 11822155) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 1-(6-bromo-1,3-benzodioxol-5-yl)-N-tert-butylmethanimine.

Molecular Properties

Compound Name1-(6-bromo-1,3-benzodioxol-5-yl)-N-tert-butylmethanimine
PubChem CID11822155
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name1-(6-bromo-1,3-benzodioxol-5-yl)-N-tert-butylmethanimine
SMILESCC(C)(C)/N=C/c1cc2c(cc1Br)OCO2
InChIInChI=1S/C12H14BrNO2/c1-12(2,3)14-6-8-4-10-11(5-9(8)13)16-7-15-10/h4-6H,7H2,1-3H3/b14-6+
InChIKeyVLIAAIZCNVQVCV-MKMNVTDBSA-N
XLogP3.40
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-6-(bromomethyl)-1,3-benzodioxole
CID 95063
N'-[(Z)-(6-Bromo-2H-1,3-benzodioxol-5-YL)methylidene]methoxycarbohydrazide
CID 5808949
1-(2-bromo-5-hydroxy-4-methoxyphenyl)-N-tert-butylmethanimine oxide
CID 53319916
5-Bromo-6-methyl-1,3-benzodioxole
CID 78728
5-Bromo-6-(1,2-dibromopropyl)-1,3-benzodioxole
CID 229777
1-(1,3-benzodioxol-5-yl)-N-methylmethanimine oxide
CID 6193978
2-((6-Bromobenzo[d][1,3]dioxol-5-yl)-methylene)hydrazinecarbothioamide
CID 9556528
1-(1,3-benzodioxol-5-yl)-N-tert-butylmethanimine oxide
CID 10176843
1-(1,3-benzodioxol-5-yl)-N-tert-butylmethanimine oxide
CID 18433783
1-(6-bromo-1,3-benzodioxol-5-yl)-N-tert-butylmethanimine oxide
CID 44437446
1-(2-bromo-4,5-dimethoxyphenyl)-N-tert-butylmethanimine oxide
CID 53317309
(6-Bromo-1,3-benzodioxol-5-yl)methyl selenocyanate
CID 134137753

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-tert-butylmethanimine?
The IUPAC name of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-tert-butylmethanimine (CID 11822155) is 1-(6-bromo-1,3-benzodioxol-5-yl)-N-tert-butylmethanimine.
What is the SMILES notation for 1-(6-bromo-1,3-benzodioxol-5-yl)-N-tert-butylmethanimine?
The canonical SMILES for 1-(6-bromo-1,3-benzodioxol-5-yl)-N-tert-butylmethanimine is CC(C)(C)/N=C/c1cc2c(cc1Br)OCO2.
What is the InChIKey of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-tert-butylmethanimine?
The InChIKey is VLIAAIZCNVQVCV-MKMNVTDBSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-12(2,3)14-6-8-4-10-11(5-9(8)13)16-7-15-10/h4-6H,7H2,1-3H3/b14-6+.
What are the key properties of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-tert-butylmethanimine?
1-(6-bromo-1,3-benzodioxol-5-yl)-N-tert-butylmethanimine has a molecular weight of 284.15 g/mol, XLogP of 3.40, 1 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-tert-butylmethanimine is sourced from PubChem (CID 11822155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).