(4,5-dinitrofuran-3-yl)boronic acid

C4H3BN2O7 — CID 151729220

IUPAC(4,5-dinitrofuran-3-yl)boronic acid
SMILESO=[N+]([O-])c1occ(B(O)O)c1[N+](=O)[O-]
InChIInChI=1S/C4H3BN2O7/c8-5(9)2-1-14-4(7(12)13)3(2)6(10)11/h1,8-9H
InChIKeyRKFDERMZGAEKDX-UHFFFAOYSA-N
MW201.89 g/mol
LogP-1.22
Rot. Bonds3

About (4,5-dinitrofuran-3-yl)boronic acid

(4,5-dinitrofuran-3-yl)boronic acid (PubChem CID 151729220) has the molecular formula C4H3BN2O7 and a molecular weight of 201.89 g/mol. Its IUPAC name is (4,5-dinitrofuran-3-yl)boronic acid.

Molecular Properties

Compound Name(4,5-dinitrofuran-3-yl)boronic acid
PubChem CID151729220
Molecular FormulaC4H3BN2O7
Molecular Weight201.89 g/mol
Exact Mass202.00
IUPAC Name(4,5-dinitrofuran-3-yl)boronic acid
SMILESO=[N+]([O-])c1occ(B(O)O)c1[N+](=O)[O-]
InChIInChI=1S/C4H3BN2O7/c8-5(9)2-1-14-4(7(12)13)3(2)6(10)11/h1,8-9H
InChIKeyRKFDERMZGAEKDX-UHFFFAOYSA-N
XLogP-1.22
TPSA139.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.89
LogP ≤ 5-1.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Dinitrofuran
CID 19879835
2,4-Dinitrofuran
CID 119095399
3-Azido-2-nitrofuran
CID 123647428
3,4-Dinitrofuran
CID 86073065
3-Methyl-2,4,5-trinitrofuran
CID 87333666
N-(2-nitrosofuran-3-yl)hydroxylamine
CID 130835152
2-Nitrofuran-3-amine
CID 148616957
3-Nitrofuran-2-amine
CID 149720198
3,4-Dinitrofuran-2-amine
CID 175329001

Frequently Asked Questions

What is the IUPAC name of (4,5-dinitrofuran-3-yl)boronic acid?
The IUPAC name of (4,5-dinitrofuran-3-yl)boronic acid (CID 151729220) is (4,5-dinitrofuran-3-yl)boronic acid.
What is the SMILES notation for (4,5-dinitrofuran-3-yl)boronic acid?
The canonical SMILES for (4,5-dinitrofuran-3-yl)boronic acid is O=[N+]([O-])c1occ(B(O)O)c1[N+](=O)[O-].
What is the InChIKey of (4,5-dinitrofuran-3-yl)boronic acid?
The InChIKey is RKFDERMZGAEKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BN2O7/c8-5(9)2-1-14-4(7(12)13)3(2)6(10)11/h1,8-9H.
What are the key properties of (4,5-dinitrofuran-3-yl)boronic acid?
(4,5-dinitrofuran-3-yl)boronic acid has a molecular weight of 201.89 g/mol, XLogP of -1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dinitrofuran-3-yl)boronic acid is sourced from PubChem (CID 151729220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).