(3-aminophenyl)methylboronic acid

C7H10BNO2 — CID 154013058

IUPAC(3-aminophenyl)methylboronic acid
SMILESNc1cccc(CB(O)O)c1
InChIInChI=1S/C7H10BNO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,10-11H,5,9H2
InChIKeyUXSGRRBUAXRRDB-UHFFFAOYSA-N
MW150.97 g/mol
LogP-0.18
Rot. Bonds2

About (3-aminophenyl)methylboronic acid

(3-aminophenyl)methylboronic acid (PubChem CID 154013058) has the molecular formula C7H10BNO2 and a molecular weight of 150.97 g/mol. Its IUPAC name is (3-aminophenyl)methylboronic acid.

Molecular Properties

Compound Name(3-aminophenyl)methylboronic acid
PubChem CID154013058
Molecular FormulaC7H10BNO2
Molecular Weight150.97 g/mol
Exact Mass151.08
IUPAC Name(3-aminophenyl)methylboronic acid
SMILESNc1cccc(CB(O)O)c1
InChIInChI=1S/C7H10BNO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,10-11H,5,9H2
InChIKeyUXSGRRBUAXRRDB-UHFFFAOYSA-N
XLogP-0.18
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.97
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)methylboronic acid?
The IUPAC name of (3-aminophenyl)methylboronic acid (CID 154013058) is (3-aminophenyl)methylboronic acid.
What is the SMILES notation for (3-aminophenyl)methylboronic acid?
The canonical SMILES for (3-aminophenyl)methylboronic acid is Nc1cccc(CB(O)O)c1.
What is the InChIKey of (3-aminophenyl)methylboronic acid?
The InChIKey is UXSGRRBUAXRRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BNO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,10-11H,5,9H2.
What are the key properties of (3-aminophenyl)methylboronic acid?
(3-aminophenyl)methylboronic acid has a molecular weight of 150.97 g/mol, XLogP of -0.18, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)methylboronic acid is sourced from PubChem (CID 154013058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).