[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylboronic acid

C12H12BClN2O4 — CID 2815

IUPAC[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylboronic acid
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)NCB(O)O
InChIInChI=1S/C12H12BClN2O4/c1-7-10(12(17)15-6-13(18)19)11(16-20-7)8-4-2-3-5-9(8)14/h2-5,18-19H,6H2,1H3,(H,15,17)
InChIKeyLSXNXXCBOPILJR-UHFFFAOYSA-N
MW294.50 g/mol
LogP1.05
Rot. Bonds4

About [[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylboronic acid

[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylboronic acid (PubChem CID 2815) has the molecular formula C12H12BClN2O4 and a molecular weight of 294.50 g/mol. Its IUPAC name is [[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylboronic acid.

Molecular Properties

Compound Name[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylboronic acid
PubChem CID2815
Molecular FormulaC12H12BClN2O4
Molecular Weight294.50 g/mol
Exact Mass294.06
IUPAC Name[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylboronic acid
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)NCB(O)O
InChIInChI=1S/C12H12BClN2O4/c1-7-10(12(17)15-6-13(18)19)11(16-20-7)8-4-2-3-5-9(8)14/h2-5,18-19H,6H2,1H3,(H,15,17)
InChIKeyLSXNXXCBOPILJR-UHFFFAOYSA-N
XLogP1.05
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.50
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylboronic acid?
The IUPAC name of [[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylboronic acid (CID 2815) is [[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylboronic acid.
What is the SMILES notation for [[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylboronic acid?
The canonical SMILES for [[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylboronic acid is Cc1onc(-c2ccccc2Cl)c1C(=O)NCB(O)O.
What is the InChIKey of [[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylboronic acid?
The InChIKey is LSXNXXCBOPILJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BClN2O4/c1-7-10(12(17)15-6-13(18)19)11(16-20-7)8-4-2-3-5-9(8)14/h2-5,18-19H,6H2,1H3,(H,15,17).
What are the key properties of [[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylboronic acid?
[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylboronic acid has a molecular weight of 294.50 g/mol, XLogP of 1.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylboronic acid is sourced from PubChem (CID 2815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).