3-borono-2-ethylbenzoic acid

C9H11BO4 — CID 69482595

IUPAC3-borono-2-ethylbenzoic acid
SMILESCCc1c(B(O)O)cccc1C(=O)O
InChIInChI=1S/C9H11BO4/c1-2-6-7(9(11)12)4-3-5-8(6)10(13)14/h3-5,13-14H,2H2,1H3,(H,11,12)
InChIKeyRQYALXWWKQJRJW-UHFFFAOYSA-N
MW194.00 g/mol
LogP-0.37
Rot. Bonds3

About 3-borono-2-ethylbenzoic acid

3-borono-2-ethylbenzoic acid (PubChem CID 69482595) has the molecular formula C9H11BO4 and a molecular weight of 194.00 g/mol. Its IUPAC name is 3-borono-2-ethylbenzoic acid.

Molecular Properties

Compound Name3-borono-2-ethylbenzoic acid
PubChem CID69482595
Molecular FormulaC9H11BO4
Molecular Weight194.00 g/mol
Exact Mass194.08
IUPAC Name3-borono-2-ethylbenzoic acid
SMILESCCc1c(B(O)O)cccc1C(=O)O
InChIInChI=1S/C9H11BO4/c1-2-6-7(9(11)12)4-3-5-8(6)10(13)14/h3-5,13-14H,2H2,1H3,(H,11,12)
InChIKeyRQYALXWWKQJRJW-UHFFFAOYSA-N
XLogP-0.37
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.00
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-3-(hydroxymethyl)benzoic acid
CID 141102852
3-amino-2-ethylbenzoic acid
CID 18185344
2-ethyl-3-fluorobenzoic acid
CID 52911005
2-ethyl-3-iodobenzoic acid
CID 22121847
2-boronobenzoic acid
CID 2733985
2-ethyl-3-propan-2-ylbenzoic acid
CID 89352889
3-ethenyl-2-ethylbenzoic acid
CID 70289721
2-ethyl-3-(ethylcarbamoyl)benzoic acid
CID 169449850
2-ethyl-3-(2-hydroxypropan-2-yl)benzoic acid
CID 57076589
2-(bromomethyl)-3-ethylbenzoic acid
CID 66619635
3-(1-aminoethyl)-2-ethylbenzoic acid
CID 55295988
3-(2,3-dihydroxyphenyl)-2-ethylbenzoic acid
CID 90117992

Frequently Asked Questions

What is the IUPAC name of 3-borono-2-ethylbenzoic acid?
The IUPAC name of 3-borono-2-ethylbenzoic acid (CID 69482595) is 3-borono-2-ethylbenzoic acid.
What is the SMILES notation for 3-borono-2-ethylbenzoic acid?
The canonical SMILES for 3-borono-2-ethylbenzoic acid is CCc1c(B(O)O)cccc1C(=O)O.
What is the InChIKey of 3-borono-2-ethylbenzoic acid?
The InChIKey is RQYALXWWKQJRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BO4/c1-2-6-7(9(11)12)4-3-5-8(6)10(13)14/h3-5,13-14H,2H2,1H3,(H,11,12).
What are the key properties of 3-borono-2-ethylbenzoic acid?
3-borono-2-ethylbenzoic acid has a molecular weight of 194.00 g/mol, XLogP of -0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-borono-2-ethylbenzoic acid is sourced from PubChem (CID 69482595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).