2-hydroxy-7-(1H-imidazol-5-yl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C12H11BN2O4 — CID 161453119

IUPAC2-hydroxy-7-(1H-imidazol-5-yl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(O)c1c(-c2cnc[nH]2)ccc2c1OB(O)CC2
InChIInChI=1S/C12H11BN2O4/c16-12(17)10-8(9-5-14-6-15-9)2-1-7-3-4-13(18)19-11(7)10/h1-2,5-6,18H,3-4H2,(H,14,15)(H,16,17)
InChIKeyXMGKBCQTSCSVSS-UHFFFAOYSA-N
MW258.04 g/mol
LogP1.19
Rot. Bonds2

About 2-hydroxy-7-(1H-imidazol-5-yl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

2-hydroxy-7-(1H-imidazol-5-yl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 161453119) has the molecular formula C12H11BN2O4 and a molecular weight of 258.04 g/mol. Its IUPAC name is 2-hydroxy-7-(1H-imidazol-5-yl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-7-(1H-imidazol-5-yl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID161453119
Molecular FormulaC12H11BN2O4
Molecular Weight258.04 g/mol
Exact Mass258.08
IUPAC Name2-hydroxy-7-(1H-imidazol-5-yl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(O)c1c(-c2cnc[nH]2)ccc2c1OB(O)CC2
InChIInChI=1S/C12H11BN2O4/c16-12(17)10-8(9-5-14-6-15-9)2-1-7-3-4-13(18)19-11(7)10/h1-2,5-6,18H,3-4H2,(H,14,15)(H,16,17)
InChIKeyXMGKBCQTSCSVSS-UHFFFAOYSA-N
XLogP1.19
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.04
LogP ≤ 51.19
H-Bond Donors ≤ 53
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 2-hydroxy-7-(1H-imidazol-5-yl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of 2-hydroxy-7-(1H-imidazol-5-yl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 161453119) is 2-hydroxy-7-(1H-imidazol-5-yl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for 2-hydroxy-7-(1H-imidazol-5-yl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for 2-hydroxy-7-(1H-imidazol-5-yl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(O)c1c(-c2cnc[nH]2)ccc2c1OB(O)CC2.
What is the InChIKey of 2-hydroxy-7-(1H-imidazol-5-yl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is XMGKBCQTSCSVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BN2O4/c16-12(17)10-8(9-5-14-6-15-9)2-1-7-3-4-13(18)19-11(7)10/h1-2,5-6,18H,3-4H2,(H,14,15)(H,16,17).
What are the key properties of 2-hydroxy-7-(1H-imidazol-5-yl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
2-hydroxy-7-(1H-imidazol-5-yl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 258.04 g/mol, XLogP of 1.19, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-7-(1H-imidazol-5-yl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 161453119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).