[3-bromo-5-[(2-methoxyphenyl)methylcarbamoyl]phenyl]boronic acid

C15H15BBrNO4 — CID 99738190

IUPAC[3-bromo-5-[(2-methoxyphenyl)methylcarbamoyl]phenyl]boronic acid
SMILESCOc1ccccc1CNC(=O)c1cc(Br)cc(B(O)O)c1
InChIInChI=1S/C15H15BBrNO4/c1-22-14-5-3-2-4-10(14)9-18-15(19)11-6-12(16(20)21)8-13(17)7-11/h2-8,20-21H,9H2,1H3,(H,18,19)
InChIKeyXFHXNNVWVCUYQT-UHFFFAOYSA-N
MW364.00 g/mol
LogP1.07
Rot. Bonds5

About [3-bromo-5-[(2-methoxyphenyl)methylcarbamoyl]phenyl]boronic acid

[3-bromo-5-[(2-methoxyphenyl)methylcarbamoyl]phenyl]boronic acid (PubChem CID 99738190) has the molecular formula C15H15BBrNO4 and a molecular weight of 364.00 g/mol. Its IUPAC name is [3-bromo-5-[(2-methoxyphenyl)methylcarbamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-bromo-5-[(2-methoxyphenyl)methylcarbamoyl]phenyl]boronic acid
PubChem CID99738190
Molecular FormulaC15H15BBrNO4
Molecular Weight364.00 g/mol
Exact Mass363.03
IUPAC Name[3-bromo-5-[(2-methoxyphenyl)methylcarbamoyl]phenyl]boronic acid
SMILESCOc1ccccc1CNC(=O)c1cc(Br)cc(B(O)O)c1
InChIInChI=1S/C15H15BBrNO4/c1-22-14-5-3-2-4-10(14)9-18-15(19)11-6-12(16(20)21)8-13(17)7-11/h2-8,20-21H,9H2,1H3,(H,18,19)
InChIKeyXFHXNNVWVCUYQT-UHFFFAOYSA-N
XLogP1.07
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.00
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-fluoro-N-[(2-methoxyphenyl)methyl]benzamide
CID 110410177
4-bromo-3-hydroxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 103830352
3-chloro-4,5-dimethoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 2713221
2,4,5-trimethoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 912738
N-[(5-bromo-2-methoxyphenyl)methyl]benzamide
CID 49172987
4-methoxy-N-[(2-methoxyphenyl)methyl]-3-methylbenzamide
CID 17018061
3,5-dibromo-N-[(2-hydroxyphenyl)methyl]benzamide
CID 103909337
4-tert-butyl-N-[(2-methoxyphenyl)methyl]benzamide
CID 795553
3-chloro-4-methoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 95970560
N-[(2-methoxyphenyl)methyl]pyrimidine-5-carboxamide
CID 110466860
N-[(2-methoxyphenyl)methyl]-1-methylpyrrole-3-carboxamide
CID 110762648
5-iodo-N-[(2-methoxyphenyl)methyl]thiophene-3-carboxamide
CID 78948585

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-[(2-methoxyphenyl)methylcarbamoyl]phenyl]boronic acid?
The IUPAC name of [3-bromo-5-[(2-methoxyphenyl)methylcarbamoyl]phenyl]boronic acid (CID 99738190) is [3-bromo-5-[(2-methoxyphenyl)methylcarbamoyl]phenyl]boronic acid.
What is the SMILES notation for [3-bromo-5-[(2-methoxyphenyl)methylcarbamoyl]phenyl]boronic acid?
The canonical SMILES for [3-bromo-5-[(2-methoxyphenyl)methylcarbamoyl]phenyl]boronic acid is COc1ccccc1CNC(=O)c1cc(Br)cc(B(O)O)c1.
What is the InChIKey of [3-bromo-5-[(2-methoxyphenyl)methylcarbamoyl]phenyl]boronic acid?
The InChIKey is XFHXNNVWVCUYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BBrNO4/c1-22-14-5-3-2-4-10(14)9-18-15(19)11-6-12(16(20)21)8-13(17)7-11/h2-8,20-21H,9H2,1H3,(H,18,19).
What are the key properties of [3-bromo-5-[(2-methoxyphenyl)methylcarbamoyl]phenyl]boronic acid?
[3-bromo-5-[(2-methoxyphenyl)methylcarbamoyl]phenyl]boronic acid has a molecular weight of 364.00 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-[(2-methoxyphenyl)methylcarbamoyl]phenyl]boronic acid is sourced from PubChem (CID 99738190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).