(5-ethoxycarbonyl-2-methylphenyl)boronic acid

C10H13BO4 — CID 130058683

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

About (5-ethoxycarbonyl-2-methylphenyl)boronic acid

(5-ethoxycarbonyl-2-methylphenyl)boronic acid (PubChem CID 130058683) has the molecular formula C10H13BO4 and a molecular weight of 208.02 g/mol. Its IUPAC name is (5-ethoxycarbonyl-2-methylphenyl)boronic acid.

Molecular Properties

Compound Name(5-ethoxycarbonyl-2-methylphenyl)boronic acid
PubChem CID130058683
Molecular FormulaC10H13BO4
Molecular Weight208.02 g/mol
Exact Mass208.09
IUPAC Name(5-ethoxycarbonyl-2-methylphenyl)boronic acid
SMILESCCOC(=O)c1ccc(C)c(B(O)O)c1
InChIInChI=1S/C10H13BO4/c1-3-15-10(12)8-5-4-7(2)9(6-8)11(13)14/h4-6,13-14H,3H2,1-2H3
InChIKeyHGMFAXYIMKAHIW-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'}

Analyze (5-ethoxycarbonyl-2-methylphenyl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-ethoxycarbonyl-2-methylphenyl)boronic acid
CID 74889503
(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
CID 2773403
diethyl benzene-1,3-dicarboxylate
CID 12491
4-ethoxycarbonyl-2-methylbenzenecarbothioic S-acid
CID 87277045
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 3,4-diethoxybenzoate
CID 586407
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
4-ethoxycarbonyl-2-hydroxybenzoic acid
CID 51063880
(4-ethoxycarbonyl-3-methylphenyl)boronic acid
CID 131676857
ethyl 3-(methoxymethoxy)-4-methylbenzoate;methane
CID 158776838
ethyl 3-(difluoromethoxy)-4-methylbenzoate
CID 153338656
ethyl 4-amino-3-hydroxybenzoate
CID 12784565

Frequently Asked Questions

What is the IUPAC name of (5-ethoxycarbonyl-2-methylphenyl)boronic acid?
The IUPAC name of (5-ethoxycarbonyl-2-methylphenyl)boronic acid (CID 130058683) is (5-ethoxycarbonyl-2-methylphenyl)boronic acid.
What is the SMILES notation for (5-ethoxycarbonyl-2-methylphenyl)boronic acid?
The canonical SMILES for (5-ethoxycarbonyl-2-methylphenyl)boronic acid is CCOC(=O)c1ccc(C)c(B(O)O)c1.
What is the InChIKey of (5-ethoxycarbonyl-2-methylphenyl)boronic acid?
The InChIKey is HGMFAXYIMKAHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BO4/c1-3-15-10(12)8-5-4-7(2)9(6-8)11(13)14/h4-6,13-14H,3H2,1-2H3.
What are the key properties of (5-ethoxycarbonyl-2-methylphenyl)boronic acid?
(5-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 (5-ethoxycarbonyl-2-methylphenyl)boronic acid is sourced from PubChem (CID 130058683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).