1-(2-bromo-4,5-dimethoxyphenyl)-N-tert-butylmethanimine oxide

C13H18BrNO3 — CID 53317309

IUPAC1-(2-bromo-4,5-dimethoxyphenyl)-N-tert-butylmethanimine oxide
SMILESCOc1cc(Br)c(/C=[N+](\[O-])C(C)(C)C)cc1OC
InChIInChI=1S/C13H18BrNO3/c1-13(2,3)15(16)8-9-6-11(17-4)12(18-5)7-10(9)14/h6-8H,1-5H3/b15-8-
InChIKeyBQQKWPNEMOLMMF-NVNXTCNLSA-N
MW316.20 g/mol
LogP3.19
Rot. Bonds3

About 1-(2-bromo-4,5-dimethoxyphenyl)-N-tert-butylmethanimine oxide

1-(2-bromo-4,5-dimethoxyphenyl)-N-tert-butylmethanimine oxide (PubChem CID 53317309) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 1-(2-bromo-4,5-dimethoxyphenyl)-N-tert-butylmethanimine oxide.

Molecular Properties

Compound Name1-(2-bromo-4,5-dimethoxyphenyl)-N-tert-butylmethanimine oxide
PubChem CID53317309
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Name1-(2-bromo-4,5-dimethoxyphenyl)-N-tert-butylmethanimine oxide
SMILESCOc1cc(Br)c(/C=[N+](\[O-])C(C)(C)C)cc1OC
InChIInChI=1S/C13H18BrNO3/c1-13(2,3)15(16)8-9-6-11(17-4)12(18-5)7-10(9)14/h6-8H,1-5H3/b15-8-
InChIKeyBQQKWPNEMOLMMF-NVNXTCNLSA-N
XLogP3.19
TPSA44.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-N-tert-butylmethanimine oxide?
The IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-N-tert-butylmethanimine oxide (CID 53317309) is 1-(2-bromo-4,5-dimethoxyphenyl)-N-tert-butylmethanimine oxide.
What is the SMILES notation for 1-(2-bromo-4,5-dimethoxyphenyl)-N-tert-butylmethanimine oxide?
The canonical SMILES for 1-(2-bromo-4,5-dimethoxyphenyl)-N-tert-butylmethanimine oxide is COc1cc(Br)c(/C=[N+](\[O-])C(C)(C)C)cc1OC.
What is the InChIKey of 1-(2-bromo-4,5-dimethoxyphenyl)-N-tert-butylmethanimine oxide?
The InChIKey is BQQKWPNEMOLMMF-NVNXTCNLSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-13(2,3)15(16)8-9-6-11(17-4)12(18-5)7-10(9)14/h6-8H,1-5H3/b15-8-.
What are the key properties of 1-(2-bromo-4,5-dimethoxyphenyl)-N-tert-butylmethanimine oxide?
1-(2-bromo-4,5-dimethoxyphenyl)-N-tert-butylmethanimine oxide has a molecular weight of 316.20 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,5-dimethoxyphenyl)-N-tert-butylmethanimine oxide is sourced from PubChem (CID 53317309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).