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

C12H15BO4 — CID 163528411

IUPAC4-ethyl-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCC1CB(O)Oc2c1ccc(C)c2C(=O)O
InChIInChI=1S/C12H15BO4/c1-3-8-6-13(16)17-11-9(8)5-4-7(2)10(11)12(14)15/h4-5,8,16H,3,6H2,1-2H3,(H,14,15)
InChIKeyMONSESKZTMCAGJ-UHFFFAOYSA-N
MW234.06 g/mol
LogP2.06
Rot. Bonds2

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

4-ethyl-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 163528411) has the molecular formula C12H15BO4 and a molecular weight of 234.06 g/mol. Its IUPAC name is 4-ethyl-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID163528411
Molecular FormulaC12H15BO4
Molecular Weight234.06 g/mol
Exact Mass234.11
IUPAC Name4-ethyl-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCC1CB(O)Oc2c1ccc(C)c2C(=O)O
InChIInChI=1S/C12H15BO4/c1-3-8-6-13(16)17-11-9(8)5-4-7(2)10(11)12(14)15/h4-5,8,16H,3,6H2,1-2H3,(H,14,15)
InChIKeyMONSESKZTMCAGJ-UHFFFAOYSA-N
XLogP2.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.06
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-ethyl-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of 4-ethyl-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 163528411) is 4-ethyl-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for 4-ethyl-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCC1CB(O)Oc2c1ccc(C)c2C(=O)O.
What is the InChIKey of 4-ethyl-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is MONSESKZTMCAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BO4/c1-3-8-6-13(16)17-11-9(8)5-4-7(2)10(11)12(14)15/h4-5,8,16H,3,6H2,1-2H3,(H,14,15).
What are the key properties of 4-ethyl-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
4-ethyl-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 234.06 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 163528411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).