aniline;furan-3-ylboronic acid

C10H12BNO3 — CID 158023391

IUPACaniline;furan-3-ylboronic acid
SMILESNc1ccccc1.OB(O)c1ccoc1
InChIInChI=1S/C6H7N.C4H5BO3/c7-6-4-2-1-3-5-6;6-5(7)4-1-2-8-3-4/h1-5H,7H2;1-3,6-7H
InChIKeyFGIALXRBAAXOAD-UHFFFAOYSA-N
MW205.02 g/mol
LogP0.23
Rot. Bonds1

About aniline;furan-3-ylboronic acid

aniline;furan-3-ylboronic acid (PubChem CID 158023391) has the molecular formula C10H12BNO3 and a molecular weight of 205.02 g/mol. Its IUPAC name is aniline;furan-3-ylboronic acid.

Molecular Properties

Compound Nameaniline;furan-3-ylboronic acid
PubChem CID158023391
Molecular FormulaC10H12BNO3
Molecular Weight205.02 g/mol
Exact Mass205.09
IUPAC Nameaniline;furan-3-ylboronic acid
SMILESNc1ccccc1.OB(O)c1ccoc1
InChIInChI=1S/C6H7N.C4H5BO3/c7-6-4-2-1-3-5-6;6-5(7)4-1-2-8-3-4/h1-5H,7H2;1-3,6-7H
InChIKeyFGIALXRBAAXOAD-UHFFFAOYSA-N
XLogP0.23
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.02
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 aniline;furan-3-ylboronic acid?
The IUPAC name of aniline;furan-3-ylboronic acid (CID 158023391) is aniline;furan-3-ylboronic acid.
What is the SMILES notation for aniline;furan-3-ylboronic acid?
The canonical SMILES for aniline;furan-3-ylboronic acid is Nc1ccccc1.OB(O)c1ccoc1.
What is the InChIKey of aniline;furan-3-ylboronic acid?
The InChIKey is FGIALXRBAAXOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.C4H5BO3/c7-6-4-2-1-3-5-6;6-5(7)4-1-2-8-3-4/h1-5H,7H2;1-3,6-7H.
What are the key properties of aniline;furan-3-ylboronic acid?
aniline;furan-3-ylboronic acid has a molecular weight of 205.02 g/mol, XLogP of 0.23, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;furan-3-ylboronic acid is sourced from PubChem (CID 158023391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).