2-hydroxy-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C19H16BN3O5 — CID 90271275

IUPAC2-hydroxy-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(NC1Cc2cccc(C(=O)O)c2OB1O)c1ccc(-c2ncc[nH]2)cc1
InChIInChI=1S/C19H16BN3O5/c24-18(12-6-4-11(5-7-12)17-21-8-9-22-17)23-15-10-13-2-1-3-14(19(25)26)16(13)28-20(15)27/h1-9,15,27H,10H2,(H,21,22)(H,23,24)(H,25,26)
InChIKeyXFCYBFUUAUMJTJ-UHFFFAOYSA-N
MW377.17 g/mol
LogP1.53
Rot. Bonds4

About 2-hydroxy-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

2-hydroxy-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 90271275) has the molecular formula C19H16BN3O5 and a molecular weight of 377.17 g/mol. Its IUPAC name is 2-hydroxy-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID90271275
Molecular FormulaC19H16BN3O5
Molecular Weight377.17 g/mol
Exact Mass377.12
IUPAC Name2-hydroxy-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(NC1Cc2cccc(C(=O)O)c2OB1O)c1ccc(-c2ncc[nH]2)cc1
InChIInChI=1S/C19H16BN3O5/c24-18(12-6-4-11(5-7-12)17-21-8-9-22-17)23-15-10-13-2-1-3-14(19(25)26)16(13)28-20(15)27/h1-9,15,27H,10H2,(H,21,22)(H,23,24)(H,25,26)
InChIKeyXFCYBFUUAUMJTJ-UHFFFAOYSA-N
XLogP1.53
TPSA124.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.17
LogP ≤ 51.53
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 2-hydroxy-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of 2-hydroxy-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 90271275) is 2-hydroxy-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for 2-hydroxy-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for 2-hydroxy-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(NC1Cc2cccc(C(=O)O)c2OB1O)c1ccc(-c2ncc[nH]2)cc1.
What is the InChIKey of 2-hydroxy-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is XFCYBFUUAUMJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BN3O5/c24-18(12-6-4-11(5-7-12)17-21-8-9-22-17)23-15-10-13-2-1-3-14(19(25)26)16(13)28-20(15)27/h1-9,15,27H,10H2,(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 2-hydroxy-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
2-hydroxy-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 377.17 g/mol, XLogP of 1.53, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 90271275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).