2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C11H11BN2O6 — CID 90271137

IUPAC2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNC(=O)C(=O)NC1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C11H11BN2O6/c13-9(15)10(16)14-7-4-5-2-1-3-6(11(17)18)8(5)20-12(7)19/h1-3,7,19H,4H2,(H2,13,15)(H,14,16)(H,17,18)
InChIKeyQZTJDQIFHNMCJU-UHFFFAOYSA-N
MW278.03 g/mol
LogP-1.69
Rot. Bonds2

About 2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 90271137) has the molecular formula C11H11BN2O6 and a molecular weight of 278.03 g/mol. Its IUPAC name is 2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID90271137
Molecular FormulaC11H11BN2O6
Molecular Weight278.03 g/mol
Exact Mass278.07
IUPAC Name2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNC(=O)C(=O)NC1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C11H11BN2O6/c13-9(15)10(16)14-7-4-5-2-1-3-6(11(17)18)8(5)20-12(7)19/h1-3,7,19H,4H2,(H2,13,15)(H,14,16)(H,17,18)
InChIKeyQZTJDQIFHNMCJU-UHFFFAOYSA-N
XLogP-1.69
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.03
LogP ≤ 5-1.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of 2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 90271137) is 2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for 2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for 2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NC(=O)C(=O)NC1Cc2cccc(C(=O)O)c2OB1O.
What is the InChIKey of 2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is QZTJDQIFHNMCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BN2O6/c13-9(15)10(16)14-7-4-5-2-1-3-6(11(17)18)8(5)20-12(7)19/h1-3,7,19H,4H2,(H2,13,15)(H,14,16)(H,17,18).
What are the key properties of 2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 278.03 g/mol, XLogP of -1.69, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 90271137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).