2-[4-bromo-2-[(E)-hydroxyiminomethyl]phenoxy]-N-(3-methylphenyl)acetamide

C16H15BrN2O3 — CID 6894487

IUPAC2-[4-bromo-2-[(E)-hydroxyiminomethyl]phenoxy]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)COc2ccc(Br)cc2/C=N/O)c1
InChIInChI=1S/C16H15BrN2O3/c1-11-3-2-4-14(7-11)19-16(20)10-22-15-6-5-13(17)8-12(15)9-18-21/h2-9,21H,10H2,1H3,(H,19,20)/b18-9+
InChIKeyKJVZQBPFMPUQEW-GIJQJNRQSA-N
MW363.21 g/mol
LogP3.58
Rot. Bonds5

About 2-[4-bromo-2-[(E)-hydroxyiminomethyl]phenoxy]-N-(3-methylphenyl)acetamide

2-[4-bromo-2-[(E)-hydroxyiminomethyl]phenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 6894487) has the molecular formula C16H15BrN2O3 and a molecular weight of 363.21 g/mol. Its IUPAC name is 2-[4-bromo-2-[(E)-hydroxyiminomethyl]phenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-[(E)-hydroxyiminomethyl]phenoxy]-N-(3-methylphenyl)acetamide
PubChem CID6894487
Molecular FormulaC16H15BrN2O3
Molecular Weight363.21 g/mol
Exact Mass362.03
IUPAC Name2-[4-bromo-2-[(E)-hydroxyiminomethyl]phenoxy]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)COc2ccc(Br)cc2/C=N/O)c1
InChIInChI=1S/C16H15BrN2O3/c1-11-3-2-4-14(7-11)19-16(20)10-22-15-6-5-13(17)8-12(15)9-18-21/h2-9,21H,10H2,1H3,(H,19,20)/b18-9+
InChIKeyKJVZQBPFMPUQEW-GIJQJNRQSA-N
XLogP3.58
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 2-[4-bromo-2-[(E)-hydroxyiminomethyl]phenoxy]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[4-bromo-2-[(E)-hydroxyiminomethyl]phenoxy]-N-(3-methylphenyl)acetamide (CID 6894487) is 2-[4-bromo-2-[(E)-hydroxyiminomethyl]phenoxy]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-bromo-2-[(E)-hydroxyiminomethyl]phenoxy]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[4-bromo-2-[(E)-hydroxyiminomethyl]phenoxy]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)COc2ccc(Br)cc2/C=N/O)c1.
What is the InChIKey of 2-[4-bromo-2-[(E)-hydroxyiminomethyl]phenoxy]-N-(3-methylphenyl)acetamide?
The InChIKey is KJVZQBPFMPUQEW-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H15BrN2O3/c1-11-3-2-4-14(7-11)19-16(20)10-22-15-6-5-13(17)8-12(15)9-18-21/h2-9,21H,10H2,1H3,(H,19,20)/b18-9+.
What are the key properties of 2-[4-bromo-2-[(E)-hydroxyiminomethyl]phenoxy]-N-(3-methylphenyl)acetamide?
2-[4-bromo-2-[(E)-hydroxyiminomethyl]phenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 363.21 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(E)-hydroxyiminomethyl]phenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 6894487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).