4-[amino(hydroxy)boranyl]benzoic acid

C7H8BNO3 — CID 175984259

IUPAC4-[amino(hydroxy)boranyl]benzoic acid
SMILESNB(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C7H8BNO3/c9-8(12)6-3-1-5(2-4-6)7(10)11/h1-4,12H,9H2,(H,10,11)
InChIKeyJNMFMDURDONDEN-UHFFFAOYSA-N
MW164.96 g/mol
LogP-0.97
Rot. Bonds2

About 4-[amino(hydroxy)boranyl]benzoic acid

4-[amino(hydroxy)boranyl]benzoic acid (PubChem CID 175984259) has the molecular formula C7H8BNO3 and a molecular weight of 164.96 g/mol. Its IUPAC name is 4-[amino(hydroxy)boranyl]benzoic acid.

Molecular Properties

Compound Name4-[amino(hydroxy)boranyl]benzoic acid
PubChem CID175984259
Molecular FormulaC7H8BNO3
Molecular Weight164.96 g/mol
Exact Mass165.06
IUPAC Name4-[amino(hydroxy)boranyl]benzoic acid
SMILESNB(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C7H8BNO3/c9-8(12)6-3-1-5(2-4-6)7(10)11/h1-4,12H,9H2,(H,10,11)
InChIKeyJNMFMDURDONDEN-UHFFFAOYSA-N
XLogP-0.97
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.96
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 160582437
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terephthalic acid;dihydrofluoride
CID 70485309
ethene;terephthalic acid
CID 18755810
oxophosphane;terephthalic acid
CID 175391404
potassium;terephthalic acid;hydroxide
CID 157415014
silver;terephthalic acid;zinc
CID 88512761
zinc;oxygen(2-);terephthalic acid
CID 68542267
cobalt;nickel;terephthalic acid
CID 175016500
4-boronobenzoic acid;methanamine;[4-(methylcarbamoyl)phenyl]boronic acid
CID 158856764
acetic acid;terephthalic acid
CID 158530154

Frequently Asked Questions

What is the IUPAC name of 4-[amino(hydroxy)boranyl]benzoic acid?
The IUPAC name of 4-[amino(hydroxy)boranyl]benzoic acid (CID 175984259) is 4-[amino(hydroxy)boranyl]benzoic acid.
What is the SMILES notation for 4-[amino(hydroxy)boranyl]benzoic acid?
The canonical SMILES for 4-[amino(hydroxy)boranyl]benzoic acid is NB(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[amino(hydroxy)boranyl]benzoic acid?
The InChIKey is JNMFMDURDONDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BNO3/c9-8(12)6-3-1-5(2-4-6)7(10)11/h1-4,12H,9H2,(H,10,11).
What are the key properties of 4-[amino(hydroxy)boranyl]benzoic acid?
4-[amino(hydroxy)boranyl]benzoic acid has a molecular weight of 164.96 g/mol, XLogP of -0.97, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino(hydroxy)boranyl]benzoic acid is sourced from PubChem (CID 175984259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).