2,1-benzoxaborole-4-carboxylic acid

C8H5BO3 — CID 155702430

IUPAC2,1-benzoxaborole-4-carboxylic acid
SMILESO=C(O)c1cccc2bocc12
InChIInChI=1S/C8H5BO3/c10-8(11)5-2-1-3-7-6(5)4-12-9-7/h1-4H,(H,10,11)
InChIKeyQGAFTCKEDFHDRY-UHFFFAOYSA-N
MW159.94 g/mol
LogP1.47
Rot. Bonds1

About 2,1-benzoxaborole-4-carboxylic acid

2,1-benzoxaborole-4-carboxylic acid (PubChem CID 155702430) has the molecular formula C8H5BO3 and a molecular weight of 159.94 g/mol. Its IUPAC name is 2,1-benzoxaborole-4-carboxylic acid.

Molecular Properties

Compound Name2,1-benzoxaborole-4-carboxylic acid
PubChem CID155702430
Molecular FormulaC8H5BO3
Molecular Weight159.94 g/mol
Exact Mass160.03
IUPAC Name2,1-benzoxaborole-4-carboxylic acid
SMILESO=C(O)c1cccc2bocc12
InChIInChI=1S/C8H5BO3/c10-8(11)5-2-1-3-7-6(5)4-12-9-7/h1-4H,(H,10,11)
InChIKeyQGAFTCKEDFHDRY-UHFFFAOYSA-N
XLogP1.47
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.94
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cerium;tris(naphthalene-1,5-dicarboxylic acid)
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2,1-benzoxazole-4-carboxylic acid
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tris(naphthalene-1-carboxylic acid);phosphane
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CID 66717184
CID 66717184
hydron;phthalic acid
CID 67386665
phthalic acid;hydrobromide
CID 71236392
2-hydroxybenzene-1,3-dicarboxylic acid;methane
CID 174853771
naphthalene-1,4-dicarboxylic acid;vanadium
CID 175565757
3-methyl-1-benzofuran-7-carboxylic acid
CID 15643781
3-oxo-1H-2,1-benzoxazole-7-carboxylic acid
CID 105437801
azane;phthalic acid;hydrochloride
CID 175440203
formaldehyde;phthalic acid
CID 174659618

Frequently Asked Questions

What is the IUPAC name of 2,1-benzoxaborole-4-carboxylic acid?
The IUPAC name of 2,1-benzoxaborole-4-carboxylic acid (CID 155702430) is 2,1-benzoxaborole-4-carboxylic acid.
What is the SMILES notation for 2,1-benzoxaborole-4-carboxylic acid?
The canonical SMILES for 2,1-benzoxaborole-4-carboxylic acid is O=C(O)c1cccc2bocc12.
What is the InChIKey of 2,1-benzoxaborole-4-carboxylic acid?
The InChIKey is QGAFTCKEDFHDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BO3/c10-8(11)5-2-1-3-7-6(5)4-12-9-7/h1-4H,(H,10,11).
What are the key properties of 2,1-benzoxaborole-4-carboxylic acid?
2,1-benzoxaborole-4-carboxylic acid has a molecular weight of 159.94 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1-benzoxaborole-4-carboxylic acid is sourced from PubChem (CID 155702430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).