3-borono-5-nitrobenzoic acid

C7H6BNO6 — CID 2773315

IUPAC3-borono-5-nitrobenzoic acid
SMILESO=C(O)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C7H6BNO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3,12-13H,(H,10,11)
InChIKeyWNIFCLWDGNHGMX-UHFFFAOYSA-N
MW210.94 g/mol
LogP-1.03
Rot. Bonds3

About 3-borono-5-nitrobenzoic acid

3-borono-5-nitrobenzoic acid (PubChem CID 2773315) has the molecular formula C7H6BNO6 and a molecular weight of 210.94 g/mol. Its IUPAC name is 3-borono-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-borono-5-nitrobenzoic acid
PubChem CID2773315
Molecular FormulaC7H6BNO6
Molecular Weight210.94 g/mol
Exact Mass211.03
IUPAC Name3-borono-5-nitrobenzoic acid
SMILESO=C(O)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C7H6BNO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3,12-13H,(H,10,11)
InChIKeyWNIFCLWDGNHGMX-UHFFFAOYSA-N
XLogP-1.03
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.94
LogP ≤ 5-1.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-borono-5-nitrobenzoic acid?
The IUPAC name of 3-borono-5-nitrobenzoic acid (CID 2773315) is 3-borono-5-nitrobenzoic acid.
What is the SMILES notation for 3-borono-5-nitrobenzoic acid?
The canonical SMILES for 3-borono-5-nitrobenzoic acid is O=C(O)c1cc(B(O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-borono-5-nitrobenzoic acid?
The InChIKey is WNIFCLWDGNHGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BNO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3,12-13H,(H,10,11).
What are the key properties of 3-borono-5-nitrobenzoic acid?
3-borono-5-nitrobenzoic acid has a molecular weight of 210.94 g/mol, XLogP of -1.03, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-borono-5-nitrobenzoic acid is sourced from PubChem (CID 2773315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).