2-hydroxy-3-(pyrimidine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C14H12BN3O5 — CID 90271067

IUPAC2-hydroxy-3-(pyrimidine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(NC1Cc2cccc(C(=O)O)c2OB1O)c1cncnc1
InChIInChI=1S/C14H12BN3O5/c19-13(9-5-16-7-17-6-9)18-11-4-8-2-1-3-10(14(20)21)12(8)23-15(11)22/h1-3,5-7,11,22H,4H2,(H,18,19)(H,20,21)
InChIKeyOQGUPXPWULVSPM-UHFFFAOYSA-N
MW313.08 g/mol
LogP-0.07
Rot. Bonds3

About 2-hydroxy-3-(pyrimidine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

2-hydroxy-3-(pyrimidine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 90271067) has the molecular formula C14H12BN3O5 and a molecular weight of 313.08 g/mol. Its IUPAC name is 2-hydroxy-3-(pyrimidine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-3-(pyrimidine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID90271067
Molecular FormulaC14H12BN3O5
Molecular Weight313.08 g/mol
Exact Mass313.09
IUPAC Name2-hydroxy-3-(pyrimidine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(NC1Cc2cccc(C(=O)O)c2OB1O)c1cncnc1
InChIInChI=1S/C14H12BN3O5/c19-13(9-5-16-7-17-6-9)18-11-4-8-2-1-3-10(14(20)21)12(8)23-15(11)22/h1-3,5-7,11,22H,4H2,(H,18,19)(H,20,21)
InChIKeyOQGUPXPWULVSPM-UHFFFAOYSA-N
XLogP-0.07
TPSA121.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.08
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-hydroxy-3-(pyrimidine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of 2-hydroxy-3-(pyrimidine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 90271067) is 2-hydroxy-3-(pyrimidine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for 2-hydroxy-3-(pyrimidine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for 2-hydroxy-3-(pyrimidine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(NC1Cc2cccc(C(=O)O)c2OB1O)c1cncnc1.
What is the InChIKey of 2-hydroxy-3-(pyrimidine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is OQGUPXPWULVSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BN3O5/c19-13(9-5-16-7-17-6-9)18-11-4-8-2-1-3-10(14(20)21)12(8)23-15(11)22/h1-3,5-7,11,22H,4H2,(H,18,19)(H,20,21).
What are the key properties of 2-hydroxy-3-(pyrimidine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
2-hydroxy-3-(pyrimidine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 313.08 g/mol, XLogP of -0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(pyrimidine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 90271067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).