3-borono-4-methoxybenzoic acid

C8H9BO5 — CID 42614541

IUPAC3-borono-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1B(O)O
InChIInChI=1S/C8H9BO5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4,12-13H,1H3,(H,10,11)
InChIKeyUENFRNNKQBQROW-UHFFFAOYSA-N
MW195.97 g/mol
LogP-0.93
Rot. Bonds3

About 3-borono-4-methoxybenzoic acid

3-borono-4-methoxybenzoic acid (PubChem CID 42614541) has the molecular formula C8H9BO5 and a molecular weight of 195.97 g/mol. Its IUPAC name is 3-borono-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-borono-4-methoxybenzoic acid
PubChem CID42614541
Molecular FormulaC8H9BO5
Molecular Weight195.97 g/mol
Exact Mass196.05
IUPAC Name3-borono-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1B(O)O
InChIInChI=1S/C8H9BO5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4,12-13H,1H3,(H,10,11)
InChIKeyUENFRNNKQBQROW-UHFFFAOYSA-N
XLogP-0.93
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.97
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxybenzoic acid;methanol
CID 144580050
3-hydroxy-4-methoxybenzoic acid
CID 12575
3-hydroxy-4-methoxybenzoic acid;molecular hydrogen
CID 50930804
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-(hydroxymethoxy)-3-methoxybenzoic acid
CID 142628335
(2-methoxy-5-methylphenyl)boronic acid
CID 2773485
4-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847
3-(dimethylamino)-4-methoxybenzoic acid;hydrochloride
CID 53429691
4-amino-3-methoxybenzoic acid;ethane
CID 91282219
[5-(bromomethyl)-2-methoxyphenyl]boronic acid
CID 100973715
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzoic acid
CID 63743437

Frequently Asked Questions

What is the IUPAC name of 3-borono-4-methoxybenzoic acid?
The IUPAC name of 3-borono-4-methoxybenzoic acid (CID 42614541) is 3-borono-4-methoxybenzoic acid.
What is the SMILES notation for 3-borono-4-methoxybenzoic acid?
The canonical SMILES for 3-borono-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1B(O)O.
What is the InChIKey of 3-borono-4-methoxybenzoic acid?
The InChIKey is UENFRNNKQBQROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BO5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4,12-13H,1H3,(H,10,11).
What are the key properties of 3-borono-4-methoxybenzoic acid?
3-borono-4-methoxybenzoic acid has a molecular weight of 195.97 g/mol, XLogP of -0.93, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-borono-4-methoxybenzoic acid is sourced from PubChem (CID 42614541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).