3-borono-5-(cyclopenta-2,4-diene-1-carbonylamino)benzoic acid

C13H12BNO5 — CID 122225554

IUPAC3-borono-5-(cyclopenta-2,4-diene-1-carbonylamino)benzoic acid
SMILESO=C(O)c1cc(NC(=O)C2C=CC=C2)cc(B(O)O)c1
InChIInChI=1S/C13H12BNO5/c16-12(8-3-1-2-4-8)15-11-6-9(13(17)18)5-10(7-11)14(19)20/h1-8,19-20H,(H,15,16)(H,17,18)
InChIKeyAFHKUVICDBRETI-UHFFFAOYSA-N
MW273.05 g/mol
LogP-0.25
Rot. Bonds4

About 3-borono-5-(cyclopenta-2,4-diene-1-carbonylamino)benzoic acid

3-borono-5-(cyclopenta-2,4-diene-1-carbonylamino)benzoic acid (PubChem CID 122225554) has the molecular formula C13H12BNO5 and a molecular weight of 273.05 g/mol. Its IUPAC name is 3-borono-5-(cyclopenta-2,4-diene-1-carbonylamino)benzoic acid.

Molecular Properties

Compound Name3-borono-5-(cyclopenta-2,4-diene-1-carbonylamino)benzoic acid
PubChem CID122225554
Molecular FormulaC13H12BNO5
Molecular Weight273.05 g/mol
Exact Mass273.08
IUPAC Name3-borono-5-(cyclopenta-2,4-diene-1-carbonylamino)benzoic acid
SMILESO=C(O)c1cc(NC(=O)C2C=CC=C2)cc(B(O)O)c1
InChIInChI=1S/C13H12BNO5/c16-12(8-3-1-2-4-8)15-11-6-9(13(17)18)5-10(7-11)14(19)20/h1-8,19-20H,(H,15,16)(H,17,18)
InChIKeyAFHKUVICDBRETI-UHFFFAOYSA-N
XLogP-0.25
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.05
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-borono-5-(cyclopenta-2,4-diene-1-carbonylamino)benzoic acid?
The IUPAC name of 3-borono-5-(cyclopenta-2,4-diene-1-carbonylamino)benzoic acid (CID 122225554) is 3-borono-5-(cyclopenta-2,4-diene-1-carbonylamino)benzoic acid.
What is the SMILES notation for 3-borono-5-(cyclopenta-2,4-diene-1-carbonylamino)benzoic acid?
The canonical SMILES for 3-borono-5-(cyclopenta-2,4-diene-1-carbonylamino)benzoic acid is O=C(O)c1cc(NC(=O)C2C=CC=C2)cc(B(O)O)c1.
What is the InChIKey of 3-borono-5-(cyclopenta-2,4-diene-1-carbonylamino)benzoic acid?
The InChIKey is AFHKUVICDBRETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BNO5/c16-12(8-3-1-2-4-8)15-11-6-9(13(17)18)5-10(7-11)14(19)20/h1-8,19-20H,(H,15,16)(H,17,18).
What are the key properties of 3-borono-5-(cyclopenta-2,4-diene-1-carbonylamino)benzoic acid?
3-borono-5-(cyclopenta-2,4-diene-1-carbonylamino)benzoic acid has a molecular weight of 273.05 g/mol, XLogP of -0.25, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-borono-5-(cyclopenta-2,4-diene-1-carbonylamino)benzoic acid is sourced from PubChem (CID 122225554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).