4-bromo-5-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]-2-methoxyphenol

C12H16BrNO3 — CID 123693014

IUPAC4-bromo-5-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]-2-methoxyphenol
SMILESCOc1cc(Br)c(/C=N/C(C)(C)CO)cc1O
InChIInChI=1S/C12H16BrNO3/c1-12(2,7-15)14-6-8-4-10(16)11(17-3)5-9(8)13/h4-6,15-16H,7H2,1-3H3/b14-6+
InChIKeyLNHYRCXNFBKHSX-MKMNVTDBSA-N
MW302.17 g/mol
LogP2.35
Rot. Bonds4

About 4-bromo-5-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]-2-methoxyphenol

4-bromo-5-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]-2-methoxyphenol (PubChem CID 123693014) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 4-bromo-5-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-bromo-5-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]-2-methoxyphenol
PubChem CID123693014
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name4-bromo-5-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]-2-methoxyphenol
SMILESCOc1cc(Br)c(/C=N/C(C)(C)CO)cc1O
InChIInChI=1S/C12H16BrNO3/c1-12(2,7-15)14-6-8-4-10(16)11(17-3)5-9(8)13/h4-6,15-16H,7H2,1-3H3/b14-6+
InChIKeyLNHYRCXNFBKHSX-MKMNVTDBSA-N
XLogP2.35
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-bromo-5-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]-2-methoxyphenol?
The IUPAC name of 4-bromo-5-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]-2-methoxyphenol (CID 123693014) is 4-bromo-5-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]-2-methoxyphenol.
What is the SMILES notation for 4-bromo-5-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]-2-methoxyphenol?
The canonical SMILES for 4-bromo-5-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]-2-methoxyphenol is COc1cc(Br)c(/C=N/C(C)(C)CO)cc1O.
What is the InChIKey of 4-bromo-5-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]-2-methoxyphenol?
The InChIKey is LNHYRCXNFBKHSX-MKMNVTDBSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-12(2,7-15)14-6-8-4-10(16)11(17-3)5-9(8)13/h4-6,15-16H,7H2,1-3H3/b14-6+.
What are the key properties of 4-bromo-5-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]-2-methoxyphenol?
4-bromo-5-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]-2-methoxyphenol has a molecular weight of 302.17 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]-2-methoxyphenol is sourced from PubChem (CID 123693014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).