(4-ethoxycarbonyl-2-methylphenyl)boronic acid

C10H13BO4 — CID 74889503

IUPAC(4-ethoxycarbonyl-2-methylphenyl)boronic acid
SMILESCCOC(=O)c1ccc(B(O)O)c(C)c1
InChIInChI=1S/C10H13BO4/c1-3-15-10(12)8-4-5-9(11(13)14)7(2)6-8/h4-6,13-14H,3H2,1-2H3
InChIKeyLWBVSJUFMSDTAU-UHFFFAOYSA-N
MW208.02 g/mol
LogP-0.15
Rot. Bonds3

About (4-ethoxycarbonyl-2-methylphenyl)boronic acid

(4-ethoxycarbonyl-2-methylphenyl)boronic acid (PubChem CID 74889503) has the molecular formula C10H13BO4 and a molecular weight of 208.02 g/mol. Its IUPAC name is (4-ethoxycarbonyl-2-methylphenyl)boronic acid.

Molecular Properties

Compound Name(4-ethoxycarbonyl-2-methylphenyl)boronic acid
PubChem CID74889503
Molecular FormulaC10H13BO4
Molecular Weight208.02 g/mol
Exact Mass208.09
IUPAC Name(4-ethoxycarbonyl-2-methylphenyl)boronic acid
SMILESCCOC(=O)c1ccc(B(O)O)c(C)c1
InChIInChI=1S/C10H13BO4/c1-3-15-10(12)8-4-5-9(11(13)14)7(2)6-8/h4-6,13-14H,3H2,1-2H3
InChIKeyLWBVSJUFMSDTAU-UHFFFAOYSA-N
XLogP-0.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.02
LogP ≤ 5-0.15
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

(5-ethoxycarbonyl-2-methylphenyl)boronic acid
CID 130058683
(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
CID 2773403
4-ethoxycarbonyl-2-methylbenzenecarbothioic S-acid
CID 87277045
diethyl benzene-1,3-dicarboxylate
CID 12491
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 3,4-diethoxybenzoate
CID 586407
ethyl 3-methyl-4-(3-oxopyrrolidin-1-yl)benzoate
CID 67937108
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
4-ethoxycarbonyl-2-hydroxybenzoic acid
CID 51063880
(4-ethoxycarbonyl-3-methylphenyl)boronic acid
CID 131676857
4-(4-ethoxycarbonylphenyl)-3-methylbenzoic acid
CID 53227859
ethyl 4-(2-hydroxyphenyl)-3-methylbenzoate
CID 166940707

Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonyl-2-methylphenyl)boronic acid?
The IUPAC name of (4-ethoxycarbonyl-2-methylphenyl)boronic acid (CID 74889503) is (4-ethoxycarbonyl-2-methylphenyl)boronic acid.
What is the SMILES notation for (4-ethoxycarbonyl-2-methylphenyl)boronic acid?
The canonical SMILES for (4-ethoxycarbonyl-2-methylphenyl)boronic acid is CCOC(=O)c1ccc(B(O)O)c(C)c1.
What is the InChIKey of (4-ethoxycarbonyl-2-methylphenyl)boronic acid?
The InChIKey is LWBVSJUFMSDTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BO4/c1-3-15-10(12)8-4-5-9(11(13)14)7(2)6-8/h4-6,13-14H,3H2,1-2H3.
What are the key properties of (4-ethoxycarbonyl-2-methylphenyl)boronic acid?
(4-ethoxycarbonyl-2-methylphenyl)boronic acid has a molecular weight of 208.02 g/mol, XLogP of -0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonyl-2-methylphenyl)boronic acid is sourced from PubChem (CID 74889503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).