1-(2-bromo-5-hydroxy-4-methoxyphenyl)-N-tert-butylmethanimine oxide

C12H16BrNO3 — CID 53319916

IUPAC1-(2-bromo-5-hydroxy-4-methoxyphenyl)-N-tert-butylmethanimine oxide
SMILESCOc1cc(Br)c(/C=[N+](\[O-])C(C)(C)C)cc1O
InChIInChI=1S/C12H16BrNO3/c1-12(2,3)14(16)7-8-5-10(15)11(17-4)6-9(8)13/h5-7,15H,1-4H3/b14-7-
InChIKeyREZROVMMZGHASO-AUWJEWJLSA-N
MW302.17 g/mol
LogP2.89
Rot. Bonds2

About 1-(2-bromo-5-hydroxy-4-methoxyphenyl)-N-tert-butylmethanimine oxide

1-(2-bromo-5-hydroxy-4-methoxyphenyl)-N-tert-butylmethanimine oxide (PubChem CID 53319916) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 1-(2-bromo-5-hydroxy-4-methoxyphenyl)-N-tert-butylmethanimine oxide.

Molecular Properties

Compound Name1-(2-bromo-5-hydroxy-4-methoxyphenyl)-N-tert-butylmethanimine oxide
PubChem CID53319916
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name1-(2-bromo-5-hydroxy-4-methoxyphenyl)-N-tert-butylmethanimine oxide
SMILESCOc1cc(Br)c(/C=[N+](\[O-])C(C)(C)C)cc1O
InChIInChI=1S/C12H16BrNO3/c1-12(2,3)14(16)7-8-5-10(15)11(17-4)6-9(8)13/h5-7,15H,1-4H3/b14-7-
InChIKeyREZROVMMZGHASO-AUWJEWJLSA-N
XLogP2.89
TPSA55.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.89
H-Bond Donors ≤ 51
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-5-hydroxy-4-methoxyphenyl)-N-tert-butylmethanimine oxide?
The IUPAC name of 1-(2-bromo-5-hydroxy-4-methoxyphenyl)-N-tert-butylmethanimine oxide (CID 53319916) is 1-(2-bromo-5-hydroxy-4-methoxyphenyl)-N-tert-butylmethanimine oxide.
What is the SMILES notation for 1-(2-bromo-5-hydroxy-4-methoxyphenyl)-N-tert-butylmethanimine oxide?
The canonical SMILES for 1-(2-bromo-5-hydroxy-4-methoxyphenyl)-N-tert-butylmethanimine oxide is COc1cc(Br)c(/C=[N+](\[O-])C(C)(C)C)cc1O.
What is the InChIKey of 1-(2-bromo-5-hydroxy-4-methoxyphenyl)-N-tert-butylmethanimine oxide?
The InChIKey is REZROVMMZGHASO-AUWJEWJLSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-12(2,3)14(16)7-8-5-10(15)11(17-4)6-9(8)13/h5-7,15H,1-4H3/b14-7-.
What are the key properties of 1-(2-bromo-5-hydroxy-4-methoxyphenyl)-N-tert-butylmethanimine oxide?
1-(2-bromo-5-hydroxy-4-methoxyphenyl)-N-tert-butylmethanimine oxide has a molecular weight of 302.17 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-hydroxy-4-methoxyphenyl)-N-tert-butylmethanimine oxide is sourced from PubChem (CID 53319916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).