(4-chloro-3-methoxycarbonyl-5-methylphenyl)boronic acid

C9H10BClO4 — CID 163201394

IUPAC(4-chloro-3-methoxycarbonyl-5-methylphenyl)boronic acid
SMILESCOC(=O)c1cc(B(O)O)cc(C)c1Cl
InChIInChI=1S/C9H10BClO4/c1-5-3-6(10(13)14)4-7(8(5)11)9(12)15-2/h3-4,13-14H,1-2H3
InChIKeyCGGNUDREZJVRFQ-UHFFFAOYSA-N
MW228.44 g/mol
LogP0.11
Rot. Bonds2

About (4-chloro-3-methoxycarbonyl-5-methylphenyl)boronic acid

(4-chloro-3-methoxycarbonyl-5-methylphenyl)boronic acid (PubChem CID 163201394) has the molecular formula C9H10BClO4 and a molecular weight of 228.44 g/mol. Its IUPAC name is (4-chloro-3-methoxycarbonyl-5-methylphenyl)boronic acid.

Molecular Properties

Compound Name(4-chloro-3-methoxycarbonyl-5-methylphenyl)boronic acid
PubChem CID163201394
Molecular FormulaC9H10BClO4
Molecular Weight228.44 g/mol
Exact Mass228.04
IUPAC Name(4-chloro-3-methoxycarbonyl-5-methylphenyl)boronic acid
SMILESCOC(=O)c1cc(B(O)O)cc(C)c1Cl
InChIInChI=1S/C9H10BClO4/c1-5-3-6(10(13)14)4-7(8(5)11)9(12)15-2/h3-4,13-14H,1-2H3
InChIKeyCGGNUDREZJVRFQ-UHFFFAOYSA-N
XLogP0.11
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.44
LogP ≤ 50.11
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

methyl 5-(bromomethyl)-2-chloro-3-methylbenzoate
CID 154726961
(2-chloro-5-fluoro-3-methoxycarbonylphenyl)boronic acid
CID 164891137
(4-chloro-3-ethyl-5-methylphenyl)boronic acid
CID 164893335
methyl 2-amino-3-chloro-4-hydroxy-5-methylbenzoate
CID 174640737
methyl 2,3-dichloro-5-fluorobenzoate
CID 121228327
methyl 3-bromo-2,5-dichlorobenzoate
CID 57362641
methyl 3-chloro-2-hydroxy-4-methylbenzoate
CID 131421304
methyl 2,6-dichloro-5-methylpyridine-3-carboxylate
CID 14364375
methyl 2-chloro-3-methyl-4-methylsulfinylbenzoate
CID 166066780
dimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate
CID 15839798
methyl 2,5-dichloro-1H-pyrrole-3-carboxylate
CID 86688706
methyl 4,6-dichloro-8-methylquinoline-3-carboxylate
CID 102614436

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methoxycarbonyl-5-methylphenyl)boronic acid?
The IUPAC name of (4-chloro-3-methoxycarbonyl-5-methylphenyl)boronic acid (CID 163201394) is (4-chloro-3-methoxycarbonyl-5-methylphenyl)boronic acid.
What is the SMILES notation for (4-chloro-3-methoxycarbonyl-5-methylphenyl)boronic acid?
The canonical SMILES for (4-chloro-3-methoxycarbonyl-5-methylphenyl)boronic acid is COC(=O)c1cc(B(O)O)cc(C)c1Cl.
What is the InChIKey of (4-chloro-3-methoxycarbonyl-5-methylphenyl)boronic acid?
The InChIKey is CGGNUDREZJVRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BClO4/c1-5-3-6(10(13)14)4-7(8(5)11)9(12)15-2/h3-4,13-14H,1-2H3.
What are the key properties of (4-chloro-3-methoxycarbonyl-5-methylphenyl)boronic acid?
(4-chloro-3-methoxycarbonyl-5-methylphenyl)boronic acid has a molecular weight of 228.44 g/mol, XLogP of 0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methoxycarbonyl-5-methylphenyl)boronic acid is sourced from PubChem (CID 163201394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).