[4-(4-carbamoylphenyl)phenyl]boronic acid

C13H12BNO3 — CID 141067986

IUPAC[4-(4-carbamoylphenyl)phenyl]boronic acid
SMILESNC(=O)c1ccc(-c2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C13H12BNO3/c15-13(16)11-3-1-9(2-4-11)10-5-7-12(8-6-10)14(17)18/h1-8,17-18H,(H2,15,16)
InChIKeyPMIPBLNUGRPAHW-UHFFFAOYSA-N
MW241.06 g/mol
LogP0.13
Rot. Bonds3

About [4-(4-carbamoylphenyl)phenyl]boronic acid

[4-(4-carbamoylphenyl)phenyl]boronic acid (PubChem CID 141067986) has the molecular formula C13H12BNO3 and a molecular weight of 241.06 g/mol. Its IUPAC name is [4-(4-carbamoylphenyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(4-carbamoylphenyl)phenyl]boronic acid
PubChem CID141067986
Molecular FormulaC13H12BNO3
Molecular Weight241.06 g/mol
Exact Mass241.09
IUPAC Name[4-(4-carbamoylphenyl)phenyl]boronic acid
SMILESNC(=O)c1ccc(-c2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C13H12BNO3/c15-13(16)11-3-1-9(2-4-11)10-5-7-12(8-6-10)14(17)18/h1-8,17-18H,(H2,15,16)
InChIKeyPMIPBLNUGRPAHW-UHFFFAOYSA-N
XLogP0.13
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.06
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-carbamoylphenyl)phenyl]boronic acid?
The IUPAC name of [4-(4-carbamoylphenyl)phenyl]boronic acid (CID 141067986) is [4-(4-carbamoylphenyl)phenyl]boronic acid.
What is the SMILES notation for [4-(4-carbamoylphenyl)phenyl]boronic acid?
The canonical SMILES for [4-(4-carbamoylphenyl)phenyl]boronic acid is NC(=O)c1ccc(-c2ccc(B(O)O)cc2)cc1.
What is the InChIKey of [4-(4-carbamoylphenyl)phenyl]boronic acid?
The InChIKey is PMIPBLNUGRPAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BNO3/c15-13(16)11-3-1-9(2-4-11)10-5-7-12(8-6-10)14(17)18/h1-8,17-18H,(H2,15,16).
What are the key properties of [4-(4-carbamoylphenyl)phenyl]boronic acid?
[4-(4-carbamoylphenyl)phenyl]boronic acid has a molecular weight of 241.06 g/mol, XLogP of 0.13, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-carbamoylphenyl)phenyl]boronic acid is sourced from PubChem (CID 141067986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).