2-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)acetic acid

C10H11BO5 — CID 59525332

IUPAC2-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)acetic acid
SMILESCOc1ccc2c(c1)B(O)OC2CC(=O)O
InChIInChI=1S/C10H11BO5/c1-15-6-2-3-7-8(4-6)11(14)16-9(7)5-10(12)13/h2-4,9,14H,5H2,1H3,(H,12,13)
InChIKeyWCANCMZTXAQTJR-UHFFFAOYSA-N
MW222.00 g/mol
LogP-0.07
Rot. Bonds3

About 2-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)acetic acid

2-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)acetic acid (PubChem CID 59525332) has the molecular formula C10H11BO5 and a molecular weight of 222.00 g/mol. Its IUPAC name is 2-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)acetic acid
PubChem CID59525332
Molecular FormulaC10H11BO5
Molecular Weight222.00 g/mol
Exact Mass222.07
IUPAC Name2-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)acetic acid
SMILESCOc1ccc2c(c1)B(O)OC2CC(=O)O
InChIInChI=1S/C10H11BO5/c1-15-6-2-3-7-8(4-6)11(14)16-9(7)5-10(12)13/h2-4,9,14H,5H2,1H3,(H,12,13)
InChIKeyWCANCMZTXAQTJR-UHFFFAOYSA-N
XLogP-0.07
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.00
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)propanoate
CID 70956013
(3R)-1-hydroxy-6-methoxy-3-methyl-3H-2,1-benzoxaborole
CID 125426923
acetic acid;1-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-ol
CID 68646142
1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one
CID 59525424
3-(1-hydroxy-6-methoxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid
CID 58292668
(1-hydroxy-6-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine
CID 157207276
methyl 3-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]propanoate
CID 124636435
2-[(3S)-5-methoxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 129361652
2-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)acetic acid
CID 83911058
2-(5-fluoro-2-methoxy-9H-fluoren-9-yl)acetic acid
CID 82578945
2-(4-methoxy-2-propan-2-ylphenyl)acetic acid
CID 82054161
2-[2-(2,5-dimethoxyphenyl)cyclopentyl]acetic acid
CID 66652406

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)acetic acid?
The IUPAC name of 2-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)acetic acid (CID 59525332) is 2-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)acetic acid.
What is the SMILES notation for 2-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)acetic acid?
The canonical SMILES for 2-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)acetic acid is COc1ccc2c(c1)B(O)OC2CC(=O)O.
What is the InChIKey of 2-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)acetic acid?
The InChIKey is WCANCMZTXAQTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BO5/c1-15-6-2-3-7-8(4-6)11(14)16-9(7)5-10(12)13/h2-4,9,14H,5H2,1H3,(H,12,13).
What are the key properties of 2-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)acetic acid?
2-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)acetic acid has a molecular weight of 222.00 g/mol, XLogP of -0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)acetic acid is sourced from PubChem (CID 59525332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).