7-fluoro-2-hydroxy-3-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C10H10BFO5 — CID 90271836

IUPAC7-fluoro-2-hydroxy-3-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCOC1Cc2ccc(F)c(C(=O)O)c2OB1O
InChIInChI=1S/C10H10BFO5/c1-16-7-4-5-2-3-6(12)8(10(13)14)9(5)17-11(7)15/h2-3,7,15H,4H2,1H3,(H,13,14)
InChIKeyXSQJSGURQRNYDW-UHFFFAOYSA-N
MW239.99 g/mol
LogP0.49
Rot. Bonds2

About 7-fluoro-2-hydroxy-3-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

7-fluoro-2-hydroxy-3-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 90271836) has the molecular formula C10H10BFO5 and a molecular weight of 239.99 g/mol. Its IUPAC name is 7-fluoro-2-hydroxy-3-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-2-hydroxy-3-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID90271836
Molecular FormulaC10H10BFO5
Molecular Weight239.99 g/mol
Exact Mass240.06
IUPAC Name7-fluoro-2-hydroxy-3-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCOC1Cc2ccc(F)c(C(=O)O)c2OB1O
InChIInChI=1S/C10H10BFO5/c1-16-7-4-5-2-3-6(12)8(10(13)14)9(5)17-11(7)15/h2-3,7,15H,4H2,1H3,(H,13,14)
InChIKeyXSQJSGURQRNYDW-UHFFFAOYSA-N
XLogP0.49
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.99
LogP ≤ 50.49
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

7-fluoro-2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142289376
(3R)-3-acetamido-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144978158
(3R)-3-(2,5-dioxohexyl)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158806630
(3R)-3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144978151
(3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140780174
7-fluoro-2-hydroxy-3-[1-methyl-4-(nitrosomethyl)pyrazol-5-yl]sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144990830
(3R)-3-(3-formamido-2-oxopropyl)-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 146836612
7-fluoro-3,4-dihydro-2H-chromene-8-carboxylic acid
CID 22404817
(3R)-6,7-difluoro-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158834609
(3R)-3-[3-(difluoromethylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158730863
(3R)-3-acetamido-7-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144978034
(3R)-2-hydroxy-7-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142514094

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-hydroxy-3-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of 7-fluoro-2-hydroxy-3-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 90271836) is 7-fluoro-2-hydroxy-3-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for 7-fluoro-2-hydroxy-3-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for 7-fluoro-2-hydroxy-3-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is COC1Cc2ccc(F)c(C(=O)O)c2OB1O.
What is the InChIKey of 7-fluoro-2-hydroxy-3-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is XSQJSGURQRNYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BFO5/c1-16-7-4-5-2-3-6(12)8(10(13)14)9(5)17-11(7)15/h2-3,7,15H,4H2,1H3,(H,13,14).
What are the key properties of 7-fluoro-2-hydroxy-3-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
7-fluoro-2-hydroxy-3-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 239.99 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-hydroxy-3-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 90271836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).