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

C10H10BFO4 — CID 142289376

IUPAC7-fluoro-2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCC1Cc2ccc(F)c(C(=O)O)c2OB1O
InChIInChI=1S/C10H10BFO4/c1-5-4-6-2-3-7(12)8(10(13)14)9(6)16-11(5)15/h2-3,5,15H,4H2,1H3,(H,13,14)
InChIKeyKKGGKDWWWPWSKU-UHFFFAOYSA-N
MW224.00 g/mol
LogP1.33
Rot. Bonds1

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

7-fluoro-2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 142289376) has the molecular formula C10H10BFO4 and a molecular weight of 224.00 g/mol. Its IUPAC name is 7-fluoro-2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID142289376
Molecular FormulaC10H10BFO4
Molecular Weight224.00 g/mol
Exact Mass224.07
IUPAC Name7-fluoro-2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCC1Cc2ccc(F)c(C(=O)O)c2OB1O
InChIInChI=1S/C10H10BFO4/c1-5-4-6-2-3-7(12)8(10(13)14)9(6)16-11(5)15/h2-3,5,15H,4H2,1H3,(H,13,14)
InChIKeyKKGGKDWWWPWSKU-UHFFFAOYSA-N
XLogP1.33
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.00
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

7-fluoro-2-hydroxy-3-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271836
(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-[(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
7-fluoro-3,4-dihydro-2H-chromene-8-carboxylic acid
CID 22404817
formic acid;2-hydroxy-7-methoxy-3,8-dimethyl-3,4-dihydro-1,2-benzoxaborinine;methanol
CID 172578938
(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)-3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144978151
(3R)-6,7-difluoro-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158834609
(3R)-2-hydroxy-7-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158049784

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of 7-fluoro-2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 142289376) is 7-fluoro-2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for 7-fluoro-2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for 7-fluoro-2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CC1Cc2ccc(F)c(C(=O)O)c2OB1O.
What is the InChIKey of 7-fluoro-2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is KKGGKDWWWPWSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BFO4/c1-5-4-6-2-3-7(12)8(10(13)14)9(6)16-11(5)15/h2-3,5,15H,4H2,1H3,(H,13,14).
What are the key properties of 7-fluoro-2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
7-fluoro-2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 224.00 g/mol, XLogP of 1.33, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 142289376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).