3-[(5-bromo-2-hydroxyphenyl)methyl-methylcarbamoyl]oxy-N-hydroxybenzeneamine oxide

C15H15BrN2O5 — CID 163138457

IUPAC3-[(5-bromo-2-hydroxyphenyl)methyl-methylcarbamoyl]oxy-N-hydroxybenzeneamine oxide
SMILESCN(Cc1cc(Br)ccc1O)C(=O)Oc1cccc([NH+]([O-])O)c1
InChIInChI=1S/C15H15BrN2O5/c1-17(9-10-7-11(16)5-6-14(10)19)15(20)23-13-4-2-3-12(8-13)18(21)22/h2-8,18-19,21H,9H2,1H3
InChIKeyIWJCNEINLTXVJK-UHFFFAOYSA-N
MW383.20 g/mol
LogP2.19
Rot. Bonds4

About 3-[(5-bromo-2-hydroxyphenyl)methyl-methylcarbamoyl]oxy-N-hydroxybenzeneamine oxide

3-[(5-bromo-2-hydroxyphenyl)methyl-methylcarbamoyl]oxy-N-hydroxybenzeneamine oxide (PubChem CID 163138457) has the molecular formula C15H15BrN2O5 and a molecular weight of 383.20 g/mol. Its IUPAC name is 3-[(5-bromo-2-hydroxyphenyl)methyl-methylcarbamoyl]oxy-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name3-[(5-bromo-2-hydroxyphenyl)methyl-methylcarbamoyl]oxy-N-hydroxybenzeneamine oxide
PubChem CID163138457
Molecular FormulaC15H15BrN2O5
Molecular Weight383.20 g/mol
Exact Mass382.02
IUPAC Name3-[(5-bromo-2-hydroxyphenyl)methyl-methylcarbamoyl]oxy-N-hydroxybenzeneamine oxide
SMILESCN(Cc1cc(Br)ccc1O)C(=O)Oc1cccc([NH+]([O-])O)c1
InChIInChI=1S/C15H15BrN2O5/c1-17(9-10-7-11(16)5-6-14(10)19)15(20)23-13-4-2-3-12(8-13)18(21)22/h2-8,18-19,21H,9H2,1H3
InChIKeyIWJCNEINLTXVJK-UHFFFAOYSA-N
XLogP2.19
TPSA97.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.20
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)methyl-methylcarbamoyl]oxy-N-hydroxybenzeneamine oxide?
The IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)methyl-methylcarbamoyl]oxy-N-hydroxybenzeneamine oxide (CID 163138457) is 3-[(5-bromo-2-hydroxyphenyl)methyl-methylcarbamoyl]oxy-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 3-[(5-bromo-2-hydroxyphenyl)methyl-methylcarbamoyl]oxy-N-hydroxybenzeneamine oxide?
The canonical SMILES for 3-[(5-bromo-2-hydroxyphenyl)methyl-methylcarbamoyl]oxy-N-hydroxybenzeneamine oxide is CN(Cc1cc(Br)ccc1O)C(=O)Oc1cccc([NH+]([O-])O)c1.
What is the InChIKey of 3-[(5-bromo-2-hydroxyphenyl)methyl-methylcarbamoyl]oxy-N-hydroxybenzeneamine oxide?
The InChIKey is IWJCNEINLTXVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O5/c1-17(9-10-7-11(16)5-6-14(10)19)15(20)23-13-4-2-3-12(8-13)18(21)22/h2-8,18-19,21H,9H2,1H3.
What are the key properties of 3-[(5-bromo-2-hydroxyphenyl)methyl-methylcarbamoyl]oxy-N-hydroxybenzeneamine oxide?
3-[(5-bromo-2-hydroxyphenyl)methyl-methylcarbamoyl]oxy-N-hydroxybenzeneamine oxide has a molecular weight of 383.20 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-hydroxyphenyl)methyl-methylcarbamoyl]oxy-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163138457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).