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

C18H17BN2O5 — CID 90271278

IUPAC3-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(NC1Cc2cccc(C(=O)O)c2OB1O)c1ccc2c(c1)CNC2
InChIInChI=1S/C18H17BN2O5/c22-17(11-4-5-12-8-20-9-13(12)6-11)21-15-7-10-2-1-3-14(18(23)24)16(10)26-19(15)25/h1-6,15,20,25H,7-9H2,(H,21,22)(H,23,24)
InChIKeyHHIIVTSJOUGHDD-UHFFFAOYSA-N
MW352.16 g/mol
LogP0.74
Rot. Bonds3

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

3-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 90271278) has the molecular formula C18H17BN2O5 and a molecular weight of 352.16 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID90271278
Molecular FormulaC18H17BN2O5
Molecular Weight352.16 g/mol
Exact Mass352.12
IUPAC Name3-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(NC1Cc2cccc(C(=O)O)c2OB1O)c1ccc2c(c1)CNC2
InChIInChI=1S/C18H17BN2O5/c22-17(11-4-5-12-8-20-9-13(12)6-11)21-15-7-10-2-1-3-14(18(23)24)16(10)26-19(15)25/h1-6,15,20,25H,7-9H2,(H,21,22)(H,23,24)
InChIKeyHHIIVTSJOUGHDD-UHFFFAOYSA-N
XLogP0.74
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.16
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of 3-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 90271278) is 3-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for 3-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for 3-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(NC1Cc2cccc(C(=O)O)c2OB1O)c1ccc2c(c1)CNC2.
What is the InChIKey of 3-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is HHIIVTSJOUGHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BN2O5/c22-17(11-4-5-12-8-20-9-13(12)6-11)21-15-7-10-2-1-3-14(18(23)24)16(10)26-19(15)25/h1-6,15,20,25H,7-9H2,(H,21,22)(H,23,24).
What are the key properties of 3-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
3-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 352.16 g/mol, XLogP of 0.74, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 90271278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).