[3-bromo-5-[(3,5-dimethylphenyl)carbamoyl]phenyl]boronic acid

C15H15BBrNO3 — CID 99738197

IUPAC[3-bromo-5-[(3,5-dimethylphenyl)carbamoyl]phenyl]boronic acid
SMILESCc1cc(C)cc(NC(=O)c2cc(Br)cc(B(O)O)c2)c1
InChIInChI=1S/C15H15BBrNO3/c1-9-3-10(2)5-14(4-9)18-15(19)11-6-12(16(20)21)8-13(17)7-11/h3-8,20-21H,1-2H3,(H,18,19)
InChIKeyNZCQBGZQRAAVME-UHFFFAOYSA-N
MW348.01 g/mol
LogP2.00
Rot. Bonds3

About [3-bromo-5-[(3,5-dimethylphenyl)carbamoyl]phenyl]boronic acid

[3-bromo-5-[(3,5-dimethylphenyl)carbamoyl]phenyl]boronic acid (PubChem CID 99738197) has the molecular formula C15H15BBrNO3 and a molecular weight of 348.01 g/mol. Its IUPAC name is [3-bromo-5-[(3,5-dimethylphenyl)carbamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-bromo-5-[(3,5-dimethylphenyl)carbamoyl]phenyl]boronic acid
PubChem CID99738197
Molecular FormulaC15H15BBrNO3
Molecular Weight348.01 g/mol
Exact Mass347.03
IUPAC Name[3-bromo-5-[(3,5-dimethylphenyl)carbamoyl]phenyl]boronic acid
SMILESCc1cc(C)cc(NC(=O)c2cc(Br)cc(B(O)O)c2)c1
InChIInChI=1S/C15H15BBrNO3/c1-9-3-10(2)5-14(4-9)18-15(19)11-6-12(16(20)21)8-13(17)7-11/h3-8,20-21H,1-2H3,(H,18,19)
InChIKeyNZCQBGZQRAAVME-UHFFFAOYSA-N
XLogP2.00
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.01
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(3-fluoro-5-methylphenyl)-5-methylbenzamide
CID 113460801
1-bromo-3,5-dimethylbenzene;(3,5-dimethylphenyl)boronic acid
CID 54402818
3-bromo-N-(3,5-dimethoxyphenyl)-5-methylbenzamide
CID 104851763
[3-bromo-5-(methoxymethylcarbamoyl)phenyl]boronic acid
CID 164665014
3-bromo-N-(3-bromo-5-methylphenyl)benzamide
CID 107583869
N-(4-acetylphenyl)-3-bromo-5-methylbenzamide
CID 104851617
N-(3-bromo-5-methylphenyl)-3,5-dimethoxybenzamide
CID 110604740
3-bromo-N-(3-chloro-5-fluorophenyl)-5-methylbenzamide
CID 107366667
3-bromo-5-methyl-N-(2,4,6-trimethylphenyl)benzamide
CID 104851725
N-(3-bromo-5-methylphenyl)-4-tert-butylbenzamide
CID 84512530
methyl 4-[(3-bromo-5-methylbenzoyl)amino]benzoate
CID 104852016
3,5-dibromo-N-(3,5-difluorophenyl)benzamide
CID 107980035

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-[(3,5-dimethylphenyl)carbamoyl]phenyl]boronic acid?
The IUPAC name of [3-bromo-5-[(3,5-dimethylphenyl)carbamoyl]phenyl]boronic acid (CID 99738197) is [3-bromo-5-[(3,5-dimethylphenyl)carbamoyl]phenyl]boronic acid.
What is the SMILES notation for [3-bromo-5-[(3,5-dimethylphenyl)carbamoyl]phenyl]boronic acid?
The canonical SMILES for [3-bromo-5-[(3,5-dimethylphenyl)carbamoyl]phenyl]boronic acid is Cc1cc(C)cc(NC(=O)c2cc(Br)cc(B(O)O)c2)c1.
What is the InChIKey of [3-bromo-5-[(3,5-dimethylphenyl)carbamoyl]phenyl]boronic acid?
The InChIKey is NZCQBGZQRAAVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BBrNO3/c1-9-3-10(2)5-14(4-9)18-15(19)11-6-12(16(20)21)8-13(17)7-11/h3-8,20-21H,1-2H3,(H,18,19).
What are the key properties of [3-bromo-5-[(3,5-dimethylphenyl)carbamoyl]phenyl]boronic acid?
[3-bromo-5-[(3,5-dimethylphenyl)carbamoyl]phenyl]boronic acid has a molecular weight of 348.01 g/mol, XLogP of 2.00, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-[(3,5-dimethylphenyl)carbamoyl]phenyl]boronic acid is sourced from PubChem (CID 99738197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).